1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C10H7ClN2O2S — CID 1225074

IUPAC1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1cc(O)n(-c2cccc(Cl)c2)c(=S)[nH]1
InChIInChI=1S/C10H7ClN2O2S/c11-6-2-1-3-7(4-6)13-9(15)5-8(14)12-10(13)16/h1-5,15H,(H,12,14,16)
InChIKeyPRJDLAGXNBVYIW-UHFFFAOYSA-N
MW254.70 g/mol
LogP2.25
Rot. Bonds1

About 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 1225074) has the molecular formula C10H7ClN2O2S and a molecular weight of 254.70 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID1225074
Molecular FormulaC10H7ClN2O2S
Molecular Weight254.70 g/mol
Exact Mass253.99
IUPAC Name1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1cc(O)n(-c2cccc(Cl)c2)c(=S)[nH]1
InChIInChI=1S/C10H7ClN2O2S/c11-6-2-1-3-7(4-6)13-9(15)5-8(14)12-10(13)16/h1-5,15H,(H,12,14,16)
InChIKeyPRJDLAGXNBVYIW-UHFFFAOYSA-N
XLogP2.25
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 885501
6-amino-1-(3-chlorophenyl)-2-sulfanylidenepyrimidin-4-one
CID 7060706
5-(3-chlorophenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135437379
3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66100730
3-(3-chlorophenyl)-4-hydroxy-5-propan-2-yl-1H-imidazol-2-one
CID 91265163
3-(3-chlorophenyl)-7-hydroxy-1H-benzimidazol-2-one
CID 117206820
6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one
CID 821249
1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one
CID 5201992
3-(3-chlorophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83005897
1-(3-chlorophenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598234
1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135485069
6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one
CID 7060705

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 1225074) is 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is O=c1cc(O)n(-c2cccc(Cl)c2)c(=S)[nH]1.
What is the InChIKey of 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is PRJDLAGXNBVYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2S/c11-6-2-1-3-7(4-6)13-9(15)5-8(14)12-10(13)16/h1-5,15H,(H,12,14,16).
What are the key properties of 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 254.70 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1225074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).