6-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C11H6ClN3OS — CID 2031293

IUPAC6-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(Cl)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H6ClN3OS/c12-7-3-1-2-6(4-7)9-8(5-13)10(16)15-11(17)14-9/h1-4H,(H2,14,15,16,17)
InChIKeyMZFWQIOXQSGSTC-UHFFFAOYSA-N
MW263.71 g/mol
LogP2.62
Rot. Bonds1

About 6-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 2031293) has the molecular formula C11H6ClN3OS and a molecular weight of 263.71 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID2031293
Molecular FormulaC11H6ClN3OS
Molecular Weight263.71 g/mol
Exact Mass262.99
IUPAC Name6-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(Cl)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H6ClN3OS/c12-7-3-1-2-6(4-7)9-8(5-13)10(16)15-11(17)14-9/h1-4H,(H2,14,15,16,17)
InChIKeyMZFWQIOXQSGSTC-UHFFFAOYSA-N
XLogP2.62
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.71
LogP ≤ 52.62
H-Bond Donors ≤ 52
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 6-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 2031293) is 6-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccc(Cl)c2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is MZFWQIOXQSGSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3OS/c12-7-3-1-2-6(4-7)9-8(5-13)10(16)15-11(17)14-9/h1-4H,(H2,14,15,16,17).
What are the key properties of 6-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 263.71 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 2031293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).