4-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

C17H20N2OS — CID 4255999

IUPAC4-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCC(C)c1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C17H20N2OS/c1-10(2)11-6-8-12(9-7-11)16-15-13(18-17(21)19-16)4-3-5-14(15)20/h6-10,16H,3-5H2,1-2H3,(H2,18,19,21)
InChIKeyCSDMWCAJQVLNRG-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.34
Rot. Bonds2

About 4-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

4-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (PubChem CID 4255999) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.

Molecular Properties

Compound Name4-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
PubChem CID4255999
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name4-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCC(C)c1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C17H20N2OS/c1-10(2)11-6-8-12(9-7-11)16-15-13(18-17(21)19-16)4-3-5-14(15)20/h6-10,16H,3-5H2,1-2H3,(H2,18,19,21)
InChIKeyCSDMWCAJQVLNRG-UHFFFAOYSA-N
XLogP3.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-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 4-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The IUPAC name of 4-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (CID 4255999) is 4-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.
What is the SMILES notation for 4-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The canonical SMILES for 4-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is CC(C)c1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1.
What is the InChIKey of 4-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The InChIKey is CSDMWCAJQVLNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-10(2)11-6-8-12(9-7-11)16-15-13(18-17(21)19-16)4-3-5-14(15)20/h6-10,16H,3-5H2,1-2H3,(H2,18,19,21).
What are the key properties of 4-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
4-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one has a molecular weight of 300.43 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is sourced from PubChem (CID 4255999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).