(4aS,8aS)-3-methyl-2-sulfanylidene-4a,8a-dihydro-1H-quinazolin-4-one

C9H10N2OS — CID 7859195

IUPAC(4aS,8aS)-3-methyl-2-sulfanylidene-4a,8a-dihydro-1H-quinazolin-4-one
SMILESCN1C(=O)[C@H]2C=CC=C[C@@H]2NC1=S
InChIInChI=1S/C9H10N2OS/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13/h2-7H,1H3,(H,10,13)/t6-,7-/m0/s1
InChIKeyFNEBJEYOGPWINP-BQBZGAKWSA-N
MW194.26 g/mol
LogP0.44
Rot. Bonds

About (4aS,8aS)-3-methyl-2-sulfanylidene-4a,8a-dihydro-1H-quinazolin-4-one

(4aS,8aS)-3-methyl-2-sulfanylidene-4a,8a-dihydro-1H-quinazolin-4-one (PubChem CID 7859195) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is (4aS,8aS)-3-methyl-2-sulfanylidene-4a,8a-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name(4aS,8aS)-3-methyl-2-sulfanylidene-4a,8a-dihydro-1H-quinazolin-4-one
PubChem CID7859195
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name(4aS,8aS)-3-methyl-2-sulfanylidene-4a,8a-dihydro-1H-quinazolin-4-one
SMILESCN1C(=O)[C@H]2C=CC=C[C@@H]2NC1=S
InChIInChI=1S/C9H10N2OS/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13/h2-7H,1H3,(H,10,13)/t6-,7-/m0/s1
InChIKeyFNEBJEYOGPWINP-BQBZGAKWSA-N
XLogP0.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,8aS)-3-methyl-2-sulfanylidene-4a,8a-dihydro-1H-quinazolin-4-one with MolForge

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Related Compounds

(4R)-1-methyl-5-oxo-2-sulfanylideneimidazolidine-4-carboxylic acid
CID 42586318
10,13-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),3,5-triene-12,14-dione
CID 20647023
(5R)-5-[(1S)-1-hydroxyethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 932985
(5S)-5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 854033
3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
CID 3487246
3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate
CID 4149053
(4aR)-9,9a-dihydro-4aH-carbazole
CID 90146984
1,3-dimethyl-4a,8a-dihydropyrido[2,3-d]pyrimidine-2,4-dione
CID 59104544
3,6-dimethyl-1,6-dihydropyrimidine-2-thione
CID 13351388
6-tert-butyl-4-methyl-3-sulfanylidene-1,2,4-triazinan-5-one
CID 13377186
2-(2-hydroxyethyl)-3a,7a-dihydroisoindole-1,3-dione
CID 89451389
2-azabicyclo[2.2.0]hex-5-en-3-one
CID 542871

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-3-methyl-2-sulfanylidene-4a,8a-dihydro-1H-quinazolin-4-one?
The IUPAC name of (4aS,8aS)-3-methyl-2-sulfanylidene-4a,8a-dihydro-1H-quinazolin-4-one (CID 7859195) is (4aS,8aS)-3-methyl-2-sulfanylidene-4a,8a-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for (4aS,8aS)-3-methyl-2-sulfanylidene-4a,8a-dihydro-1H-quinazolin-4-one?
The canonical SMILES for (4aS,8aS)-3-methyl-2-sulfanylidene-4a,8a-dihydro-1H-quinazolin-4-one is CN1C(=O)[C@H]2C=CC=C[C@@H]2NC1=S.
What is the InChIKey of (4aS,8aS)-3-methyl-2-sulfanylidene-4a,8a-dihydro-1H-quinazolin-4-one?
The InChIKey is FNEBJEYOGPWINP-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H10N2OS/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13/h2-7H,1H3,(H,10,13)/t6-,7-/m0/s1.
What are the key properties of (4aS,8aS)-3-methyl-2-sulfanylidene-4a,8a-dihydro-1H-quinazolin-4-one?
(4aS,8aS)-3-methyl-2-sulfanylidene-4a,8a-dihydro-1H-quinazolin-4-one has a molecular weight of 194.26 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3-methyl-2-sulfanylidene-4a,8a-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 7859195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).