5-[(4-chloroanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C11H10ClN3OS — CID 3021529

IUPAC5-[(4-chloroanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1CNc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3OS/c12-8-1-3-9(4-2-8)13-5-7-6-14-11(17)15-10(7)16/h1-4,6,13H,5H2,(H2,14,15,16,17)
InChIKeyQJPARARGMQTFBZ-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.70
Rot. Bonds3

About 5-[(4-chloroanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

5-[(4-chloroanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3021529) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is 5-[(4-chloroanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-chloroanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3021529
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC Name5-[(4-chloroanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1CNc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3OS/c12-8-1-3-9(4-2-8)13-5-7-6-14-11(17)15-10(7)16/h1-4,6,13H,5H2,(H2,14,15,16,17)
InChIKeyQJPARARGMQTFBZ-UHFFFAOYSA-N
XLogP2.70
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.70
H-Bond Donors ≤ 53
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 5-[(4-chloroanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(4-chloroanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 3021529) is 5-[(4-chloroanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(4-chloroanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(4-chloroanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]cc1CNc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chloroanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is QJPARARGMQTFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c12-8-1-3-9(4-2-8)13-5-7-6-14-11(17)15-10(7)16/h1-4,6,13H,5H2,(H2,14,15,16,17).
What are the key properties of 5-[(4-chloroanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(4-chloroanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 267.74 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloroanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3021529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).