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

C9H9N3S3 — CID 3077801

IUPAC5-(cyanomethylsulfanyl)-3-propylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCCCSc1nsc(SCC#N)c1C#N
InChIInChI=1S/C9H9N3S3/c1-2-4-13-8-7(6-11)9(15-12-8)14-5-3-10/h2,4-5H2,1H3
InChIKeyWQNRLKKUNSMMQA-UHFFFAOYSA-N
MW255.39 g/mol
LogP3.13
Rot. Bonds5

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

5-(cyanomethylsulfanyl)-3-propylsulfanyl-1,2-thiazole-4-carbonitrile (PubChem CID 3077801) has the molecular formula C9H9N3S3 and a molecular weight of 255.39 g/mol. Its IUPAC name is 5-(cyanomethylsulfanyl)-3-propylsulfanyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(cyanomethylsulfanyl)-3-propylsulfanyl-1,2-thiazole-4-carbonitrile
PubChem CID3077801
Molecular FormulaC9H9N3S3
Molecular Weight255.39 g/mol
Exact Mass255.00
IUPAC Name5-(cyanomethylsulfanyl)-3-propylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCCCSc1nsc(SCC#N)c1C#N
InChIInChI=1S/C9H9N3S3/c1-2-4-13-8-7(6-11)9(15-12-8)14-5-3-10/h2,4-5H2,1H3
InChIKeyWQNRLKKUNSMMQA-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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Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethylsulfanyl)-3-propylsulfanyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(cyanomethylsulfanyl)-3-propylsulfanyl-1,2-thiazole-4-carbonitrile (CID 3077801) is 5-(cyanomethylsulfanyl)-3-propylsulfanyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(cyanomethylsulfanyl)-3-propylsulfanyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(cyanomethylsulfanyl)-3-propylsulfanyl-1,2-thiazole-4-carbonitrile is CCCSc1nsc(SCC#N)c1C#N.
What is the InChIKey of 5-(cyanomethylsulfanyl)-3-propylsulfanyl-1,2-thiazole-4-carbonitrile?
The InChIKey is WQNRLKKUNSMMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S3/c1-2-4-13-8-7(6-11)9(15-12-8)14-5-3-10/h2,4-5H2,1H3.
What are the key properties of 5-(cyanomethylsulfanyl)-3-propylsulfanyl-1,2-thiazole-4-carbonitrile?
5-(cyanomethylsulfanyl)-3-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 5-(cyanomethylsulfanyl)-3-propylsulfanyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 3077801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).