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

C17H13ClN4S3 — CID 155527341

IUPAC4-(4-chlorophenyl)-2-propylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
SMILESCCCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H13ClN4S3/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/h3-7,9H,2,8H2,1H3
InChIKeyVIMZKBPZLGUURM-UHFFFAOYSA-N
MW404.97 g/mol
LogP5.78
Rot. Bonds6

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

4-(4-chlorophenyl)-2-propylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 155527341) has the molecular formula C17H13ClN4S3 and a molecular weight of 404.97 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-propylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-propylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID155527341
Molecular FormulaC17H13ClN4S3
Molecular Weight404.97 g/mol
Exact Mass404.00
IUPAC Name4-(4-chlorophenyl)-2-propylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
SMILESCCCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H13ClN4S3/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/h3-7,9H,2,8H2,1H3
InChIKeyVIMZKBPZLGUURM-UHFFFAOYSA-N
XLogP5.78
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.97
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-propylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-propylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile (CID 155527341) is 4-(4-chlorophenyl)-2-propylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-propylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-propylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile is CCCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-propylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is VIMZKBPZLGUURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4S3/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/h3-7,9H,2,8H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-propylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
4-(4-chlorophenyl)-2-propylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 404.97 g/mol, XLogP of 5.78, 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-propylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155527341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).