4-chloro-6-(4-chlorophenyl)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile

C14H7Cl2N3S — CID 87057352

IUPAC4-chloro-6-(4-chlorophenyl)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Cl)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H7Cl2N3S/c1-2-7-20-14-18-12(11(8-17)13(16)19-14)9-3-5-10(15)6-4-9/h1,3-6H,7H2
InChIKeyPIUJGISMLABOQD-UHFFFAOYSA-N
MW320.20 g/mol
LogP4.05
Rot. Bonds3

About 4-chloro-6-(4-chlorophenyl)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile

4-chloro-6-(4-chlorophenyl)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile (PubChem CID 87057352) has the molecular formula C14H7Cl2N3S and a molecular weight of 320.20 g/mol. Its IUPAC name is 4-chloro-6-(4-chlorophenyl)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-(4-chlorophenyl)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
PubChem CID87057352
Molecular FormulaC14H7Cl2N3S
Molecular Weight320.20 g/mol
Exact Mass318.97
IUPAC Name4-chloro-6-(4-chlorophenyl)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Cl)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H7Cl2N3S/c1-2-7-20-14-18-12(11(8-17)13(16)19-14)9-3-5-10(15)6-4-9/h1,3-6H,7H2
InChIKeyPIUJGISMLABOQD-UHFFFAOYSA-N
XLogP4.05
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-6-(4-chlorophenyl)-2-prop-2-ynylsulfanylpyrimidine-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

Related Compounds

2-(4-Chloro-benzylsulfanyl)-4,6-dimethyl-pyrimidine
CID 685828
4-Chloro-6-(4-methylphenyl)-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 1475543
4-(4-Chlorophenyl)-6-(1-methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
CID 155530044
[[6-(3-Chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
CID 87056308
[[6-(4-Chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
CID 87057444
[[6-(3-Chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
CID 87057535
[[6-(4-Chlorophenyl)-5-cyano-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
CID 87057539
4-Chloro-6-(4-fluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 10356280
4-Chloro-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 14579968
4-Chloro-2-cyclohexylsulfanyl-5-methyl-6-(m-tolylmethyl)pyrimidine
CID 465885
2-(4-Chlorobenzylsulfanyl)-4-chloro-6-(2-thienyl)pyrimidine-5-carbonitrile
CID 507179
4-Chloro-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile
CID 507180

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-chlorophenyl)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-6-(4-chlorophenyl)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile (CID 87057352) is 4-chloro-6-(4-chlorophenyl)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-6-(4-chlorophenyl)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-6-(4-chlorophenyl)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile is C#CCSc1nc(Cl)c(C#N)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-6-(4-chlorophenyl)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is PIUJGISMLABOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2N3S/c1-2-7-20-14-18-12(11(8-17)13(16)19-14)9-3-5-10(15)6-4-9/h1,3-6H,7H2.
What are the key properties of 4-chloro-6-(4-chlorophenyl)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
4-chloro-6-(4-chlorophenyl)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 320.20 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-chlorophenyl)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 87057352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).