(4S,4aS,8aR)-7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one

C16H20N2OS — CID 129413196

IUPAC(4S,4aS,8aR)-7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one
SMILESCC1(C)CC(=O)[C@@H]2[C@@H](c3ccccc3)NC(=S)N[C@@H]2C1
InChIInChI=1S/C16H20N2OS/c1-16(2)8-11-13(12(19)9-16)14(18-15(20)17-11)10-6-4-3-5-7-10/h3-7,11,13-14H,8-9H2,1-2H3,(H2,17,18,20)/t11-,13-,14-/m1/s1
InChIKeyMFWGEYVZCRVRGU-MRVWCRGKSA-N
MW288.42 g/mol
LogP2.58
Rot. Bonds1

About (4S,4aS,8aR)-7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one

(4S,4aS,8aR)-7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one (PubChem CID 129413196) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is (4S,4aS,8aR)-7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name(4S,4aS,8aR)-7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one
PubChem CID129413196
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name(4S,4aS,8aR)-7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one
SMILESCC1(C)CC(=O)[C@@H]2[C@@H](c3ccccc3)NC(=S)N[C@@H]2C1
InChIInChI=1S/C16H20N2OS/c1-16(2)8-11-13(12(19)9-16)14(18-15(20)17-11)10-6-4-3-5-7-10/h3-7,11,13-14H,8-9H2,1-2H3,(H2,17,18,20)/t11-,13-,14-/m1/s1
InChIKeyMFWGEYVZCRVRGU-MRVWCRGKSA-N
XLogP2.58
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,4aS,8aR)-7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one with MolForge

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Related Compounds

7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one
CID 53487558
4,4-dimethyl-2-phenylcyclopentan-1-one
CID 11106110
9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione
CID 135121547
3,3-dimethyl-13-phenyl-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione
CID 102491259
9,9-dimethyl-8,10,10a,11-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-7-one
CID 134103971
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 917124
(3S,4S)-3-ethyl-4-phenylazetidin-2-one
CID 7056749
(4R)-3,3-dimethyl-4-phenylazetidin-2-one
CID 7034516
[(1S,2S,3R,4R)-5,5-dimethyl-2,3,4-triphenylcyclohexyl]benzene
CID 124794227
ethyl (4R,5R,6R)-4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 124767491
5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione
CID 134953358

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aR)-7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one?
The IUPAC name of (4S,4aS,8aR)-7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one (CID 129413196) is (4S,4aS,8aR)-7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one.
What is the SMILES notation for (4S,4aS,8aR)-7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one?
The canonical SMILES for (4S,4aS,8aR)-7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one is CC1(C)CC(=O)[C@@H]2[C@@H](c3ccccc3)NC(=S)N[C@@H]2C1.
What is the InChIKey of (4S,4aS,8aR)-7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one?
The InChIKey is MFWGEYVZCRVRGU-MRVWCRGKSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-16(2)8-11-13(12(19)9-16)14(18-15(20)17-11)10-6-4-3-5-7-10/h3-7,11,13-14H,8-9H2,1-2H3,(H2,17,18,20)/t11-,13-,14-/m1/s1.
What are the key properties of (4S,4aS,8aR)-7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one?
(4S,4aS,8aR)-7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one has a molecular weight of 288.42 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aR)-7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one is sourced from PubChem (CID 129413196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).