2-sulfanylidene-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-one

C14H14N2OS — CID 62402366

IUPAC2-sulfanylidene-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-one
SMILESO=c1ccn(-c2cccc3c2CCCC3)c(=S)[nH]1
InChIInChI=1S/C14H14N2OS/c17-13-8-9-16(14(18)15-13)12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-9H,1-2,4,6H2,(H,15,17,18)
InChIKeyCUMZOOUWLFVWRA-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.77
Rot. Bonds1

About 2-sulfanylidene-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-one

2-sulfanylidene-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-one (PubChem CID 62402366) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-sulfanylidene-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-one
PubChem CID62402366
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name2-sulfanylidene-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-one
SMILESO=c1ccn(-c2cccc3c2CCCC3)c(=S)[nH]1
InChIInChI=1S/C14H14N2OS/c17-13-8-9-16(14(18)15-13)12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-9H,1-2,4,6H2,(H,15,17,18)
InChIKeyCUMZOOUWLFVWRA-UHFFFAOYSA-N
XLogP2.77
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-sulfanylidene-1-(5,6,7,8-tetrahydronaphthalen-1-yl)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 2-sulfanylidene-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-one (CID 62402366) is 2-sulfanylidene-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-one is O=c1ccn(-c2cccc3c2CCCC3)c(=S)[nH]1.
What is the InChIKey of 2-sulfanylidene-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-one?
The InChIKey is CUMZOOUWLFVWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c17-13-8-9-16(14(18)15-13)12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-9H,1-2,4,6H2,(H,15,17,18).
What are the key properties of 2-sulfanylidene-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-one?
2-sulfanylidene-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-one has a molecular weight of 258.35 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-one is sourced from PubChem (CID 62402366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).