2-butylsulfanyl-4-phenylsulfanyl-1,3-thiazole-5-carbonitrile

C14H14N2S3 — CID 19835084

IUPAC2-butylsulfanyl-4-phenylsulfanyl-1,3-thiazole-5-carbonitrile
SMILESCCCCSc1nc(Sc2ccccc2)c(C#N)s1
InChIInChI=1S/C14H14N2S3/c1-2-3-9-17-14-16-13(12(10-15)19-14)18-11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3
InChIKeyPTVLPQIXPVFFOM-UHFFFAOYSA-N
MW306.48 g/mol
LogP5.06
Rot. Bonds6

About 2-butylsulfanyl-4-phenylsulfanyl-1,3-thiazole-5-carbonitrile

2-butylsulfanyl-4-phenylsulfanyl-1,3-thiazole-5-carbonitrile (PubChem CID 19835084) has the molecular formula C14H14N2S3 and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-butylsulfanyl-4-phenylsulfanyl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-butylsulfanyl-4-phenylsulfanyl-1,3-thiazole-5-carbonitrile
PubChem CID19835084
Molecular FormulaC14H14N2S3
Molecular Weight306.48 g/mol
Exact Mass306.03
IUPAC Name2-butylsulfanyl-4-phenylsulfanyl-1,3-thiazole-5-carbonitrile
SMILESCCCCSc1nc(Sc2ccccc2)c(C#N)s1
InChIInChI=1S/C14H14N2S3/c1-2-3-9-17-14-16-13(12(10-15)19-14)18-11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3
InChIKeyPTVLPQIXPVFFOM-UHFFFAOYSA-N
XLogP5.06
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-phenylsulfanyl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-butylsulfanyl-4-phenylsulfanyl-1,3-thiazole-5-carbonitrile (CID 19835084) is 2-butylsulfanyl-4-phenylsulfanyl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-butylsulfanyl-4-phenylsulfanyl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-butylsulfanyl-4-phenylsulfanyl-1,3-thiazole-5-carbonitrile is CCCCSc1nc(Sc2ccccc2)c(C#N)s1.
What is the InChIKey of 2-butylsulfanyl-4-phenylsulfanyl-1,3-thiazole-5-carbonitrile?
The InChIKey is PTVLPQIXPVFFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S3/c1-2-3-9-17-14-16-13(12(10-15)19-14)18-11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3.
What are the key properties of 2-butylsulfanyl-4-phenylsulfanyl-1,3-thiazole-5-carbonitrile?
2-butylsulfanyl-4-phenylsulfanyl-1,3-thiazole-5-carbonitrile has a molecular weight of 306.48 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-phenylsulfanyl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 19835084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).