1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one

C17H12ClN3O2S2 — CID 5201992

IUPAC1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2cccc(Cl)c2)c(O)c1/C=N/c1ccccc1S
InChIInChI=1S/C17H12ClN3O2S2/c18-10-4-3-5-11(8-10)21-16(23)12(15(22)20-17(21)25)9-19-13-6-1-2-7-14(13)24/h1-9,23-24H,(H,20,22,25)/b19-9+
InChIKeyDVTPAPKAGSBLQJ-DJKKODMXSA-N
MW389.89 g/mol
LogP4.29
Rot. Bonds3

About 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one

1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one (PubChem CID 5201992) has the molecular formula C17H12ClN3O2S2 and a molecular weight of 389.89 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one
PubChem CID5201992
Molecular FormulaC17H12ClN3O2S2
Molecular Weight389.89 g/mol
Exact Mass389.01
IUPAC Name1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2cccc(Cl)c2)c(O)c1/C=N/c1ccccc1S
InChIInChI=1S/C17H12ClN3O2S2/c18-10-4-3-5-11(8-10)21-16(23)12(15(22)20-17(21)25)9-19-13-6-1-2-7-14(13)24/h1-9,23-24H,(H,20,22,25)/b19-9+
InChIKeyDVTPAPKAGSBLQJ-DJKKODMXSA-N
XLogP4.29
TPSA70.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one?
The IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one (CID 5201992) is 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one.
What is the SMILES notation for 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one?
The canonical SMILES for 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one is O=c1[nH]c(=S)n(-c2cccc(Cl)c2)c(O)c1/C=N/c1ccccc1S.
What is the InChIKey of 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one?
The InChIKey is DVTPAPKAGSBLQJ-DJKKODMXSA-N. The full InChI is InChI=1S/C17H12ClN3O2S2/c18-10-4-3-5-11(8-10)21-16(23)12(15(22)20-17(21)25)9-19-13-6-1-2-7-14(13)24/h1-9,23-24H,(H,20,22,25)/b19-9+.
What are the key properties of 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one?
1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one has a molecular weight of 389.89 g/mol, XLogP of 4.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one is sourced from PubChem (CID 5201992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).