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

C15H17ClN2S2 — CID 106481391

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(CSc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C15H17ClN2S2/c1-10(2)7-12-8-15(19)18-14(17-12)9-20-13-5-3-11(16)4-6-13/h3-6,8,10H,7,9H2,1-2H3,(H,17,18,19)
InChIKeyOTUDNLKNZQOLPJ-UHFFFAOYSA-N
MW324.90 g/mol
LogP5.28
Rot. Bonds5

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

2-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481391) has the molecular formula C15H17ClN2S2 and a molecular weight of 324.90 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481391
Molecular FormulaC15H17ClN2S2
Molecular Weight324.90 g/mol
Exact Mass324.05
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(CSc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C15H17ClN2S2/c1-10(2)7-12-8-15(19)18-14(17-12)9-20-13-5-3-11(16)4-6-13/h3-6,8,10H,7,9H2,1-2H3,(H,17,18,19)
InChIKeyOTUDNLKNZQOLPJ-UHFFFAOYSA-N
XLogP5.28
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.90
LogP ≤ 55.28
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-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481391) is 2-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CC(C)Cc1cc(=S)nc(CSc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is OTUDNLKNZQOLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2S2/c1-10(2)7-12-8-15(19)18-14(17-12)9-20-13-5-3-11(16)4-6-13/h3-6,8,10H,7,9H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
2-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 324.90 g/mol, XLogP of 5.28, 5 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-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).