1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one

C11H9ClN2OS — CID 62533456

IUPAC1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(Cc2cccc(Cl)c2)c(=S)[nH]1
InChIInChI=1S/C11H9ClN2OS/c12-9-3-1-2-8(6-9)7-14-5-4-10(15)13-11(14)16/h1-6H,7H2,(H,13,15,16)
InChIKeyJFQMUKCJZMGHHP-UHFFFAOYSA-N
MW252.73 g/mol
LogP2.61
Rot. Bonds2

About 1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one

1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 62533456) has the molecular formula C11H9ClN2OS and a molecular weight of 252.73 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID62533456
Molecular FormulaC11H9ClN2OS
Molecular Weight252.73 g/mol
Exact Mass252.01
IUPAC Name1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(Cc2cccc(Cl)c2)c(=S)[nH]1
InChIInChI=1S/C11H9ClN2OS/c12-9-3-1-2-8(6-9)7-14-5-4-10(15)13-11(14)16/h1-6H,7H2,(H,13,15,16)
InChIKeyJFQMUKCJZMGHHP-UHFFFAOYSA-N
XLogP2.61
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 52.61
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 1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one (CID 62533456) is 1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one is O=c1ccn(Cc2cccc(Cl)c2)c(=S)[nH]1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is JFQMUKCJZMGHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS/c12-9-3-1-2-8(6-9)7-14-5-4-10(15)13-11(14)16/h1-6H,7H2,(H,13,15,16).
What are the key properties of 1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one?
1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 252.73 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 62533456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).