4-(4-chlorophenyl)-2-prop-2-enylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile

C17H11ClN4S3 — CID 155547206

IUPAC4-(4-chlorophenyl)-2-prop-2-enylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
SMILESC=CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H11ClN4S3/c1-2-8-23-16-21-14(11-3-5-12(18)6-4-11)13(10-19)15(22-16)25-17-20-7-9-24-17/h2-7,9H,1,8H2
InChIKeyFQNUUKRNASDARM-UHFFFAOYSA-N
MW402.96 g/mol
LogP5.55
Rot. Bonds6

About 4-(4-chlorophenyl)-2-prop-2-enylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile

4-(4-chlorophenyl)-2-prop-2-enylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 155547206) has the molecular formula C17H11ClN4S3 and a molecular weight of 402.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-prop-2-enylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-prop-2-enylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID155547206
Molecular FormulaC17H11ClN4S3
Molecular Weight402.96 g/mol
Exact Mass401.98
IUPAC Name4-(4-chlorophenyl)-2-prop-2-enylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
SMILESC=CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H11ClN4S3/c1-2-8-23-16-21-14(11-3-5-12(18)6-4-11)13(10-19)15(22-16)25-17-20-7-9-24-17/h2-7,9H,1,8H2
InChIKeyFQNUUKRNASDARM-UHFFFAOYSA-N
XLogP5.55
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.96
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(4-chlorophenyl)-2-prop-2-enylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-prop-2-enylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-prop-2-enylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile (CID 155547206) is 4-(4-chlorophenyl)-2-prop-2-enylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-prop-2-enylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-prop-2-enylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile is C=CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-prop-2-enylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is FQNUUKRNASDARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4S3/c1-2-8-23-16-21-14(11-3-5-12(18)6-4-11)13(10-19)15(22-16)25-17-20-7-9-24-17/h2-7,9H,1,8H2.
What are the key properties of 4-(4-chlorophenyl)-2-prop-2-enylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
4-(4-chlorophenyl)-2-prop-2-enylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 402.96 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-prop-2-enylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155547206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).