6-(4-chlorophenyl)-5-(1-methylimidazol-2-yl)sulfanyl-1H-pyrimidine-2-thione

C14H11ClN4S2 — CID 2745144

IUPAC6-(4-chlorophenyl)-5-(1-methylimidazol-2-yl)sulfanyl-1H-pyrimidine-2-thione
SMILESCn1ccnc1Sc1cnc(=S)[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN4S2/c1-19-7-6-16-14(19)21-11-8-17-13(20)18-12(11)9-2-4-10(15)5-3-9/h2-8H,1H3,(H,17,18,20)
InChIKeyXGPPMFYWKCOWJI-UHFFFAOYSA-N
MW334.86 g/mol
LogP4.34
Rot. Bonds3

About 6-(4-chlorophenyl)-5-(1-methylimidazol-2-yl)sulfanyl-1H-pyrimidine-2-thione

6-(4-chlorophenyl)-5-(1-methylimidazol-2-yl)sulfanyl-1H-pyrimidine-2-thione (PubChem CID 2745144) has the molecular formula C14H11ClN4S2 and a molecular weight of 334.86 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-5-(1-methylimidazol-2-yl)sulfanyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-5-(1-methylimidazol-2-yl)sulfanyl-1H-pyrimidine-2-thione
PubChem CID2745144
Molecular FormulaC14H11ClN4S2
Molecular Weight334.86 g/mol
Exact Mass334.01
IUPAC Name6-(4-chlorophenyl)-5-(1-methylimidazol-2-yl)sulfanyl-1H-pyrimidine-2-thione
SMILESCn1ccnc1Sc1cnc(=S)[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN4S2/c1-19-7-6-16-14(19)21-11-8-17-13(20)18-12(11)9-2-4-10(15)5-3-9/h2-8H,1H3,(H,17,18,20)
InChIKeyXGPPMFYWKCOWJI-UHFFFAOYSA-N
XLogP4.34
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.86
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(4-chlorophenyl)-5-(1-methylimidazol-2-yl)sulfanyl-1H-pyrimidine-2-thione?
The IUPAC name of 6-(4-chlorophenyl)-5-(1-methylimidazol-2-yl)sulfanyl-1H-pyrimidine-2-thione (CID 2745144) is 6-(4-chlorophenyl)-5-(1-methylimidazol-2-yl)sulfanyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(4-chlorophenyl)-5-(1-methylimidazol-2-yl)sulfanyl-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(4-chlorophenyl)-5-(1-methylimidazol-2-yl)sulfanyl-1H-pyrimidine-2-thione is Cn1ccnc1Sc1cnc(=S)[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-5-(1-methylimidazol-2-yl)sulfanyl-1H-pyrimidine-2-thione?
The InChIKey is XGPPMFYWKCOWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4S2/c1-19-7-6-16-14(19)21-11-8-17-13(20)18-12(11)9-2-4-10(15)5-3-9/h2-8H,1H3,(H,17,18,20).
What are the key properties of 6-(4-chlorophenyl)-5-(1-methylimidazol-2-yl)sulfanyl-1H-pyrimidine-2-thione?
6-(4-chlorophenyl)-5-(1-methylimidazol-2-yl)sulfanyl-1H-pyrimidine-2-thione has a molecular weight of 334.86 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-5-(1-methylimidazol-2-yl)sulfanyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 2745144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).