1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione

C18H22N2S — CID 713117

IUPAC1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCC(C)Cn1c(-c2ccccc2)nc(=S)c2c1CCCC2
InChIInChI=1S/C18H22N2S/c1-13(2)12-20-16-11-7-6-10-15(16)18(21)19-17(20)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3
InChIKeyKRVARPRVKMWGGV-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.81
Rot. Bonds3

About 1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione

1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 713117) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID713117
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCC(C)Cn1c(-c2ccccc2)nc(=S)c2c1CCCC2
InChIInChI=1S/C18H22N2S/c1-13(2)12-20-16-11-7-6-10-15(16)18(21)19-17(20)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3
InChIKeyKRVARPRVKMWGGV-UHFFFAOYSA-N
XLogP4.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione 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 1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione (CID 713117) is 1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione is CC(C)Cn1c(-c2ccccc2)nc(=S)c2c1CCCC2.
What is the InChIKey of 1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is KRVARPRVKMWGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-13(2)12-20-16-11-7-6-10-15(16)18(21)19-17(20)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 298.45 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 713117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).