Cas no 940-63-6 (Carbamimidothioic acid,(4-methylphenyl)methyl ester, hydrochloride (1:1))
940-63-6 structure
Product Name:Carbamimidothioic acid,(4-methylphenyl)methyl ester, hydrochloride (1:1)
CAS No:940-63-6
MF:C9H13ClN2S
MW:216.730919599533
CID:814561
PubChem ID:12526770
Update Time:2025-04-19
Carbamimidothioic acid,(4-methylphenyl)methyl ester, hydrochloride (1:1) Chemical and Physical Properties
Names and Identifiers
-
- Carbamimidothioic acid,(4-methylphenyl)methyl ester, hydrochloride (1:1)
- (4-methylphenyl)methyl carbamimidothioate,hydrochloride
- NSC77403
- {[(4-methylphenyl)methyl]sulfanyl}methanimidamide hydrochloride
- (4-Methylphenyl)methyl carbamimidothioate--hydrogen chloride (1/1)
- 940-63-6
- AKOS037656136
- {[(4-methylphenyl)methyl]sulfanyl}methanimidamidehydrochloride
- S-(4-Methylbenzyl)Isothiourea HCl
- NSC-77403
- (4-methylphenyl)methyl carbamimidothioate;hydrochloride
- PD188252
- DTXSID80501388
- CHEMBL1224315
- SR-01000635084-1
-
- Inchi： 1S/C9H12N2S.ClH/c1-7-2-4-8(5-3-7)6-12-9(10)11;/h2-5H,6H2,1H3,(H3,10,11);1H
- InChI Key： WTAFMQGTBRUAGV-UHFFFAOYSA-N
- SMILES： Cl.S(C(=N)N)CC1C=CC(C)=CC=1
Computed Properties
- Exact Mass: 215.040972
- Monoisotopic Mass: 215.040972
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 151
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 75.2
Experimental Properties
- PSA: 75.17000
- LogP: 3.72370
Carbamimidothioic acid,(4-methylphenyl)methyl ester, hydrochloride (1:1) Related Literature
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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