6-(4-chlorophenyl)-1H-pyrimidine-2-thione

C10H7ClN2S — CID 2735805

IUPAC6-(4-chlorophenyl)-1H-pyrimidine-2-thione
SMILESS=c1nccc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C10H7ClN2S/c11-8-3-1-7(2-4-8)9-5-6-12-10(14)13-9/h1-6H,(H,12,13,14)
InChIKeyTWKIWOOKHPWUIM-UHFFFAOYSA-N
MW222.70 g/mol
LogP3.46
Rot. Bonds1

About 6-(4-chlorophenyl)-1H-pyrimidine-2-thione

6-(4-chlorophenyl)-1H-pyrimidine-2-thione (PubChem CID 2735805) has the molecular formula C10H7ClN2S and a molecular weight of 222.70 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1H-pyrimidine-2-thione
PubChem CID2735805
Molecular FormulaC10H7ClN2S
Molecular Weight222.70 g/mol
Exact Mass222.00
IUPAC Name6-(4-chlorophenyl)-1H-pyrimidine-2-thione
SMILESS=c1nccc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C10H7ClN2S/c11-8-3-1-7(2-4-8)9-5-6-12-10(14)13-9/h1-6H,(H,12,13,14)
InChIKeyTWKIWOOKHPWUIM-UHFFFAOYSA-N
XLogP3.46
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.70
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-1H-pyrimidine-2-thione?
The IUPAC name of 6-(4-chlorophenyl)-1H-pyrimidine-2-thione (CID 2735805) is 6-(4-chlorophenyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(4-chlorophenyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(4-chlorophenyl)-1H-pyrimidine-2-thione is S=c1nccc(-c2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 6-(4-chlorophenyl)-1H-pyrimidine-2-thione?
The InChIKey is TWKIWOOKHPWUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2S/c11-8-3-1-7(2-4-8)9-5-6-12-10(14)13-9/h1-6H,(H,12,13,14).
What are the key properties of 6-(4-chlorophenyl)-1H-pyrimidine-2-thione?
6-(4-chlorophenyl)-1H-pyrimidine-2-thione has a molecular weight of 222.70 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 2735805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).