Cas no 33097-14-2 (5-Pyrimidinecarbonitrile, 4-amino-6-chloro-2-(methylthio)-)
33097-14-2 structure
Product Name:5-Pyrimidinecarbonitrile, 4-amino-6-chloro-2-(methylthio)-
CAS No:33097-14-2
MF:C6H5ClN4S
MW:200.64869761467
CID:1455148
PubChem ID:4093159
Update Time:2025-04-20
5-Pyrimidinecarbonitrile, 4-amino-6-chloro-2-(methylthio)- Chemical and Physical Properties
Names and Identifiers
-
- 5-Pyrimidinecarbonitrile, 4-amino-6-chloro-2-(methylthio)-
- 33097-14-2
- DTXSID601200477
- SCHEMBL3278731
- 4-Amino-6-chloro-2-(methylthio)-5-pyrimidinecarbonitrile
- SQSIKNPJLPNKJL-UHFFFAOYSA-N
- 4-amino-6-chloro-2-(methylthio)pyrimidine-5-carbonitrile
- 4-amino-2-methylthio-6-chloropyrimidine-5-carbonitrile
-
- Inchi： 1S/C6H5ClN4S/c1-12-6-10-4(7)3(2-8)5(9)11-6/h1H3,(H2,9,10,11)
- InChI Key： SQSIKNPJLPNKJL-UHFFFAOYSA-N
- SMILES： ClC1=C(C#N)C(N)=NC(=N1)SC
Computed Properties
- Exact Mass: 199.99255
- Monoisotopic Mass: 199.9923450g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 203
- 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: 1.9
- Topological Polar Surface Area: 101?2
Experimental Properties
- PSA: 75.59
5-Pyrimidinecarbonitrile, 4-amino-6-chloro-2-(methylthio)- Related Literature
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
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