7,7-dimethyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one

C19H24N2OS — CID 4137592

IUPAC7,7-dimethyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
SMILESCC(C)c1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C19H24N2OS/c1-11(2)12-5-7-13(8-6-12)17-16-14(20-18(23)21-17)9-19(3,4)10-15(16)22/h5-8,11,17H,9-10H2,1-4H3,(H2,20,21,23)
InChIKeyWNPBSGWESYAPOA-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.97
Rot. Bonds2

About 7,7-dimethyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one

7,7-dimethyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 4137592) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 7,7-dimethyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
PubChem CID4137592
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name7,7-dimethyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
SMILESCC(C)c1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C19H24N2OS/c1-11(2)12-5-7-13(8-6-12)17-16-14(20-18(23)21-17)9-19(3,4)10-15(16)22/h5-8,11,17H,9-10H2,1-4H3,(H2,20,21,23)
InChIKeyWNPBSGWESYAPOA-UHFFFAOYSA-N
XLogP3.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of 7,7-dimethyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one (CID 4137592) is 7,7-dimethyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for 7,7-dimethyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for 7,7-dimethyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one is CC(C)c1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 7,7-dimethyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
The InChIKey is WNPBSGWESYAPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-11(2)12-5-7-13(8-6-12)17-16-14(20-18(23)21-17)9-19(3,4)10-15(16)22/h5-8,11,17H,9-10H2,1-4H3,(H2,20,21,23).
What are the key properties of 7,7-dimethyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one?
7,7-dimethyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 328.48 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 4137592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).