Cas no 93987-59-8 ( )
structure
Product Name:
CAS No:93987-59-8
MF:C15H17N5S2
MW:331.45897936821
CID:1000516
PubChem ID:5140907
Update Time:2025-04-20
Chemical and Physical Properties
Names and Identifiers
-
- 1-anilino-3-[(4-methylphenyl)carbamothioylamino]thiourea
- N-(4-Methylphenyl)-2-(2-phenylhydrazinecarbothioyl)hydrazine-1-carbothioamide
- 93987-59-8
- NSC202031
- NSC-202031
- DTXSID60408705
- DS-004747
- 3-anilino-1-[(4-methylphenyl)thiocarbamoylamino]thiourea
-
-
- Inchi： 1S/C15H17N5S2/c1-11-7-9-12(10-8-11)16-14(21)18-20-15(22)19-17-13-5-3-2-4-6-13/h2-10,17H,1H3,(H2,16,18,21)(H2,19,20,22)
- InChI Key： JPNFDUCBLILJKM-UHFFFAOYSA-N
- SMILES： S=C(NNC(NNC1C=CC=CC=1)=S)NC1C=CC(C)=CC=1
Computed Properties
- Exact Mass: 331.093
- Monoisotopic Mass: 331.093
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 22
- Rotatable Bond Count: 3
- Complexity: 363
- 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
- Topological Polar Surface Area: 124A^2
- XLogP3: 4.3
Experimental Properties
- Density: 1.369
- Boiling Point: 459.4°C at 760 mmHg
- Flash Point: 231.7°C
- Refractive Index: 1.763
- PSA: 124.33000
- LogP: 4.00630
Related Literature
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
-
Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
-
Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
-
Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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