6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C11H9ClN2OS — CID 10610856

IUPAC6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(Cc2cccc(Cl)c2)[nH]c(=S)[nH]1
InChIInChI=1S/C11H9ClN2OS/c12-8-3-1-2-7(4-8)5-9-6-10(15)14-11(16)13-9/h1-4,6H,5H2,(H2,13,14,15,16)
InChIKeyFEMZJKDMXPTVFD-UHFFFAOYSA-N
MW252.73 g/mol
LogP2.68
Rot. Bonds2

About 6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 10610856) has the molecular formula C11H9ClN2OS and a molecular weight of 252.73 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID10610856
Molecular FormulaC11H9ClN2OS
Molecular Weight252.73 g/mol
Exact Mass252.01
IUPAC Name6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(Cc2cccc(Cl)c2)[nH]c(=S)[nH]1
InChIInChI=1S/C11H9ClN2OS/c12-8-3-1-2-7(4-8)5-9-6-10(15)14-11(16)13-9/h1-4,6H,5H2,(H2,13,14,15,16)
InChIKeyFEMZJKDMXPTVFD-UHFFFAOYSA-N
XLogP2.68
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(3-chlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 66490650
1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one
CID 62533456
2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477548
5-[(3-chlorophenyl)methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 91380281
lithium (3-chlorophenyl)methylazanide
CID 142040890
1-[(3-chlorophenyl)methyl]piperidine-2,6-dione
CID 82129732
2-[(3-chlorophenyl)methyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63613611
(3-chlorophenyl)methyl-[(4-methylphenyl)methyl]azanium
CID 8635735
4-hydroxy-6-[(3-methoxyphenyl)methyl]-1H-pyridin-2-one
CID 118471216
2-[(3-chlorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 63611264
2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106478553
1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
CID 10705500

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 10610856) is 6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc(Cc2cccc(Cl)c2)[nH]c(=S)[nH]1.
What is the InChIKey of 6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is FEMZJKDMXPTVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS/c12-8-3-1-2-7(4-8)5-9-6-10(15)14-11(16)13-9/h1-4,6H,5H2,(H2,13,14,15,16).
What are the key properties of 6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 252.73 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 10610856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).