4-phenyl-2-sulfanylidene-3,4,4a,6,7,8-hexahydroquinazolin-5-one

C14H14N2OS — CID 91930524

IUPAC4-phenyl-2-sulfanylidene-3,4,4a,6,7,8-hexahydroquinazolin-5-one
SMILESO=C1CCCC2=NC(=S)NC(c3ccccc3)C12
InChIInChI=1S/C14H14N2OS/c17-11-8-4-7-10-12(11)13(16-14(18)15-10)9-5-2-1-3-6-9/h1-3,5-6,12-13H,4,7-8H2,(H,16,18)
InChIKeyBMANZUGCTCOSSQ-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.43
Rot. Bonds1

About 4-phenyl-2-sulfanylidene-3,4,4a,6,7,8-hexahydroquinazolin-5-one

4-phenyl-2-sulfanylidene-3,4,4a,6,7,8-hexahydroquinazolin-5-one (PubChem CID 91930524) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 4-phenyl-2-sulfanylidene-3,4,4a,6,7,8-hexahydroquinazolin-5-one.

Molecular Properties

Compound Name4-phenyl-2-sulfanylidene-3,4,4a,6,7,8-hexahydroquinazolin-5-one
PubChem CID91930524
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name4-phenyl-2-sulfanylidene-3,4,4a,6,7,8-hexahydroquinazolin-5-one
SMILESO=C1CCCC2=NC(=S)NC(c3ccccc3)C12
InChIInChI=1S/C14H14N2OS/c17-11-8-4-7-10-12(11)13(16-14(18)15-10)9-5-2-1-3-6-9/h1-3,5-6,12-13H,4,7-8H2,(H,16,18)
InChIKeyBMANZUGCTCOSSQ-UHFFFAOYSA-N
XLogP2.43
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
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 4-phenyl-2-sulfanylidene-3,4,4a,6,7,8-hexahydroquinazolin-5-one?
The IUPAC name of 4-phenyl-2-sulfanylidene-3,4,4a,6,7,8-hexahydroquinazolin-5-one (CID 91930524) is 4-phenyl-2-sulfanylidene-3,4,4a,6,7,8-hexahydroquinazolin-5-one.
What is the SMILES notation for 4-phenyl-2-sulfanylidene-3,4,4a,6,7,8-hexahydroquinazolin-5-one?
The canonical SMILES for 4-phenyl-2-sulfanylidene-3,4,4a,6,7,8-hexahydroquinazolin-5-one is O=C1CCCC2=NC(=S)NC(c3ccccc3)C12.
What is the InChIKey of 4-phenyl-2-sulfanylidene-3,4,4a,6,7,8-hexahydroquinazolin-5-one?
The InChIKey is BMANZUGCTCOSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c17-11-8-4-7-10-12(11)13(16-14(18)15-10)9-5-2-1-3-6-9/h1-3,5-6,12-13H,4,7-8H2,(H,16,18).
What are the key properties of 4-phenyl-2-sulfanylidene-3,4,4a,6,7,8-hexahydroquinazolin-5-one?
4-phenyl-2-sulfanylidene-3,4,4a,6,7,8-hexahydroquinazolin-5-one has a molecular weight of 258.35 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-sulfanylidene-3,4,4a,6,7,8-hexahydroquinazolin-5-one is sourced from PubChem (CID 91930524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).