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

C9H9N3S3 — CID 3077779

IUPAC3-(cyanomethylsulfanyl)-5-propylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCCCSc1snc(SCC#N)c1C#N
InChIInChI=1S/C9H9N3S3/c1-2-4-14-9-7(6-11)8(12-15-9)13-5-3-10/h2,4-5H2,1H3
InChIKeyPALCYAFNXXYZPC-UHFFFAOYSA-N
MW255.39 g/mol
LogP3.13
Rot. Bonds5

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

3-(cyanomethylsulfanyl)-5-propylsulfanyl-1,2-thiazole-4-carbonitrile (PubChem CID 3077779) has the molecular formula C9H9N3S3 and a molecular weight of 255.39 g/mol. Its IUPAC name is 3-(cyanomethylsulfanyl)-5-propylsulfanyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-(cyanomethylsulfanyl)-5-propylsulfanyl-1,2-thiazole-4-carbonitrile
PubChem CID3077779
Molecular FormulaC9H9N3S3
Molecular Weight255.39 g/mol
Exact Mass255.00
IUPAC Name3-(cyanomethylsulfanyl)-5-propylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCCCSc1snc(SCC#N)c1C#N
InChIInChI=1S/C9H9N3S3/c1-2-4-14-9-7(6-11)8(12-15-9)13-5-3-10/h2,4-5H2,1H3
InChIKeyPALCYAFNXXYZPC-UHFFFAOYSA-N
XLogP3.13
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Bis(prop-2-YN-1-ylsulfanyl)-1,2-thiazole-4-carbonitrile
CID 2803060
3,5-Bis((2-oxopropyl)thio)-4-isothiazolecarbonitrile
CID 698750
4-Isothiazolecarbonitrile, 3,5-bis(propylthio)-
CID 612236
3,5-Bis(methylthio)isothiazole-4-carbonitrile
CID 305631
4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)-
CID 212486
4-Isothiazolecarbonitrile, 5-((cyanomethyl)thio)-3-(methylthio)-
CID 3055438
Acetamide, 2-((4-cyano-5-(propylthio)-3-isothiazolyl)thio)-
CID 3077781
Acetamide, 2-((4-cyano-3-(propylthio)-5-isothiazolyl)thio)-
CID 3077789
4-Isothiazolecarbonitrile, 5-((cyanomethyl)thio)-3-(propylthio)-
CID 3077801
4-Isothiazolecarbonitrile, 3,5-bis(ethylthio)-
CID 615499
3,5-Bis{[2-(ethylsulfonyl)ethyl]sulfanyl}-1,2-thiazole-4-carbonitrile
CID 1932188
3,5-Dicyclopentylthioisothiazole-4-carbonitrile
CID 3142097

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethylsulfanyl)-5-propylsulfanyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-(cyanomethylsulfanyl)-5-propylsulfanyl-1,2-thiazole-4-carbonitrile (CID 3077779) is 3-(cyanomethylsulfanyl)-5-propylsulfanyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-(cyanomethylsulfanyl)-5-propylsulfanyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-(cyanomethylsulfanyl)-5-propylsulfanyl-1,2-thiazole-4-carbonitrile is CCCSc1snc(SCC#N)c1C#N.
What is the InChIKey of 3-(cyanomethylsulfanyl)-5-propylsulfanyl-1,2-thiazole-4-carbonitrile?
The InChIKey is PALCYAFNXXYZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S3/c1-2-4-14-9-7(6-11)8(12-15-9)13-5-3-10/h2,4-5H2,1H3.
What are the key properties of 3-(cyanomethylsulfanyl)-5-propylsulfanyl-1,2-thiazole-4-carbonitrile?
3-(cyanomethylsulfanyl)-5-propylsulfanyl-1,2-thiazole-4-carbonitrile has a molecular weight of 255.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethylsulfanyl)-5-propylsulfanyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 3077779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).