2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione

C16H17ClN2S2 — CID 106481920

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CCCC2)[nH]c(CSc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H17ClN2S2/c17-12-5-7-13(8-6-12)21-10-15-18-14(9-16(20)19-15)11-3-1-2-4-11/h5-9,11H,1-4,10H2,(H,18,19,20)
InChIKeyCZHOPORKEHSEQV-UHFFFAOYSA-N
MW336.91 g/mol
LogP5.74
Rot. Bonds4

About 2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione

2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione (PubChem CID 106481920) has the molecular formula C16H17ClN2S2 and a molecular weight of 336.91 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione
PubChem CID106481920
Molecular FormulaC16H17ClN2S2
Molecular Weight336.91 g/mol
Exact Mass336.05
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CCCC2)[nH]c(CSc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H17ClN2S2/c17-12-5-7-13(8-6-12)21-10-15-18-14(9-16(20)19-15)11-3-1-2-4-11/h5-9,11H,1-4,10H2,(H,18,19,20)
InChIKeyCZHOPORKEHSEQV-UHFFFAOYSA-N
XLogP5.74
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.91
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione (CID 106481920) is 2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione is S=c1cc(C2CCCC2)[nH]c(CSc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione?
The InChIKey is CZHOPORKEHSEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S2/c17-12-5-7-13(8-6-12)21-10-15-18-14(9-16(20)19-15)11-3-1-2-4-11/h5-9,11H,1-4,10H2,(H,18,19,20).
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione?
2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione has a molecular weight of 336.91 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).