5-(cyanomethylsulfanyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile

C7H5N3S3 — CID 3055438

IUPAC5-(cyanomethylsulfanyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCSc1nsc(SCC#N)c1C#N
InChIInChI=1S/C7H5N3S3/c1-11-6-5(4-9)7(13-10-6)12-3-2-8/h3H2,1H3
InChIKeyYUBMLTRJXUTSJQ-UHFFFAOYSA-N
MW227.34 g/mol
LogP2.35
Rot. Bonds3

About 5-(cyanomethylsulfanyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile

5-(cyanomethylsulfanyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile (PubChem CID 3055438) has the molecular formula C7H5N3S3 and a molecular weight of 227.34 g/mol. Its IUPAC name is 5-(cyanomethylsulfanyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(cyanomethylsulfanyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
PubChem CID3055438
Molecular FormulaC7H5N3S3
Molecular Weight227.34 g/mol
Exact Mass226.96
IUPAC Name5-(cyanomethylsulfanyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCSc1nsc(SCC#N)c1C#N
InChIInChI=1S/C7H5N3S3/c1-11-6-5(4-9)7(13-10-6)12-3-2-8/h3H2,1H3
InChIKeyYUBMLTRJXUTSJQ-UHFFFAOYSA-N
XLogP2.35
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Acetamide, 2-((4-cyano-5-(methylthio)-3-isothiazolyl)thio)-
CID 212320
Bis(prop-2-YN-1-ylsulfanyl)-1,2-thiazole-4-carbonitrile
CID 2803060
3,5-Bis((2-oxopropyl)thio)-4-isothiazolecarbonitrile
CID 698750
3,5-Bis(propylthio)-4-isothiazolecarbonitrile
CID 612236
3,5-Bis(methylthio)isothiazole-4-carbonitrile
CID 305631
3,5-Bis(ethylthio)-4-isothiazolecarbonitrile
CID 615499
4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)-
CID 212486
Acetamide, 2-((4-cyano-3-(methylthio)-5-isothiazolyl)thio)-
CID 3060107
4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(propylthio)-
CID 3077779
4-Isothiazolecarbonitrile, 5-((cyanomethyl)thio)-3-(propylthio)-
CID 3077801
3,5-Dicyclopentylthioisothiazole-4-carbonitrile
CID 3142097
4-Isothiazolecarbonitrile, 5-(methylthio)-3-(propylthio)-
CID 604841

Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethylsulfanyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(cyanomethylsulfanyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile (CID 3055438) is 5-(cyanomethylsulfanyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(cyanomethylsulfanyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(cyanomethylsulfanyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile is CSc1nsc(SCC#N)c1C#N.
What is the InChIKey of 5-(cyanomethylsulfanyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The InChIKey is YUBMLTRJXUTSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3S3/c1-11-6-5(4-9)7(13-10-6)12-3-2-8/h3H2,1H3.
What are the key properties of 5-(cyanomethylsulfanyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
5-(cyanomethylsulfanyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile has a molecular weight of 227.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethylsulfanyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 3055438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).