Cas no 61295-73-6 ( )
structure
Product Name:
CAS No:61295-73-6
MF:C16H19N5S2
MW:345.48555970192
CID:954285
PubChem ID:5209753
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 1-anilino-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
- 61295-73-6
- AKOS024333797
- N-(3,4-dimethylphenyl)-2-[(2-phenylhydrazino)carbothioyl]hydrazinecarbothioamide
- CHEMBL1901786
- NSC146569
- DTXSID90410134
- MLS002920709
- NSC-146569
- SMR001798296
-
-
- Inchi： 1S/C16H19N5S2/c1-11-8-9-14(10-12(11)2)17-15(22)19-21-16(23)20-18-13-6-4-3-5-7-13/h3-10,18H,1-2H3,(H2,17,19,22)(H2,20,21,23)
- InChI Key： WVSPHRHPGDIFKT-UHFFFAOYSA-N
- SMILES： S=C(NNC(NNC1C=CC=CC=1)=S)NC1C=CC(C)=C(C)C=1
Computed Properties
- Exact Mass: 345.10847
- Monoisotopic Mass: 345.10818797g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 23
- Rotatable Bond Count: 3
- Complexity: 398
- 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: 4.6
- Topological Polar Surface Area: 124?2
Experimental Properties
- PSA: 60.15
Related Literature
-
Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
-
Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
-
Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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