6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C11H10N2OS2 — CID 1488634

IUPAC6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(CSc2ccccc2)[nH]c(=S)[nH]1
InChIInChI=1S/C11H10N2OS2/c14-10-6-8(12-11(15)13-10)7-16-9-4-2-1-3-5-9/h1-6H,7H2,(H2,12,13,14,15)
InChIKeyVNTBGGWDZYETPH-UHFFFAOYSA-N
MW250.35 g/mol
LogP2.72
Rot. Bonds3

About 6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 1488634) has the molecular formula C11H10N2OS2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID1488634
Molecular FormulaC11H10N2OS2
Molecular Weight250.35 g/mol
Exact Mass250.02
IUPAC Name6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(CSc2ccccc2)[nH]c(=S)[nH]1
InChIInChI=1S/C11H10N2OS2/c14-10-6-8(12-11(15)13-10)7-16-9-4-2-1-3-5-9/h1-6H,7H2,(H2,12,13,14,15)
InChIKeyVNTBGGWDZYETPH-UHFFFAOYSA-N
XLogP2.72
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 1488634) is 6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc(CSc2ccccc2)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is VNTBGGWDZYETPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS2/c14-10-6-8(12-11(15)13-10)7-16-9-4-2-1-3-5-9/h1-6H,7H2,(H2,12,13,14,15).
What are the key properties of 6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 250.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 1488634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).