Cas no 89802-75-5 (Carbamimidothioic acid, (3-chlorophenyl)methyl ester)
89802-75-5 structure
Product Name:Carbamimidothioic acid, (3-chlorophenyl)methyl ester
CAS No:89802-75-5
MF:C8H9ClN2S
MW:200.688459157944
CID:588947
PubChem ID:426791
Update Time:2025-04-19
Carbamimidothioic acid, (3-chlorophenyl)methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Carbamimidothioic acid, (3-chlorophenyl)methyl ester
- (3-chlorophenyl)methyl carbamimidothioate
- Maybridge1_006993
- BDBM50325544
- SCHEMBL4911563
- 89802-75-5
- S-(3-Chlorobenzyl)isothiourea hydrochloride
- PD188241
- CHEMBL1224311
- DTXSID20330119
- AKOS008946455
- CHEMBL1229096
-
- Inchi： 1S/C8H9ClN2S/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)
- InChI Key： MMDKGIZKDGPYFQ-UHFFFAOYSA-N
- SMILES： ClC1=CC=CC(=C1)CSC(=N)N
Computed Properties
- Exact Mass: 200.017
- Monoisotopic Mass: 200.017
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 163
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.6
- Topological Polar Surface Area: 75.2?2
Carbamimidothioic acid, (3-chlorophenyl)methyl ester Related Literature
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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
-
Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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David White,Sean R. Stowell Biomater. Sci., 2017,5, 463-474
-
Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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