(4S,4aS,8E,8aR)-8-benzylidene-4-phenyl-1,3,4,4a,5,6,7,8a-octahydroquinazoline-2-thione

C21H22N2S — CID 11938660

IUPAC(4S,4aS,8E,8aR)-8-benzylidene-4-phenyl-1,3,4,4a,5,6,7,8a-octahydroquinazoline-2-thione
SMILESS=C1N[C@H](c2ccccc2)[C@H]2CCC/C(=C\c3ccccc3)[C@@H]2N1
InChIInChI=1S/C21H22N2S/c24-21-22-19(16-10-5-2-6-11-16)18-13-7-12-17(20(18)23-21)14-15-8-3-1-4-9-15/h1-6,8-11,14,18-20H,7,12-13H2,(H2,22,23,24)/b17-14+/t18-,19-,20+/m1/s1
InChIKeyGKAOLMKVJJNZGU-RZKDKQSUSA-N
MW334.49 g/mol
LogP4.46
Rot. Bonds2

About (4S,4aS,8E,8aR)-8-benzylidene-4-phenyl-1,3,4,4a,5,6,7,8a-octahydroquinazoline-2-thione

(4S,4aS,8E,8aR)-8-benzylidene-4-phenyl-1,3,4,4a,5,6,7,8a-octahydroquinazoline-2-thione (PubChem CID 11938660) has the molecular formula C21H22N2S and a molecular weight of 334.49 g/mol. Its IUPAC name is (4S,4aS,8E,8aR)-8-benzylidene-4-phenyl-1,3,4,4a,5,6,7,8a-octahydroquinazoline-2-thione.

Molecular Properties

Compound Name(4S,4aS,8E,8aR)-8-benzylidene-4-phenyl-1,3,4,4a,5,6,7,8a-octahydroquinazoline-2-thione
PubChem CID11938660
Molecular FormulaC21H22N2S
Molecular Weight334.49 g/mol
Exact Mass334.15
IUPAC Name(4S,4aS,8E,8aR)-8-benzylidene-4-phenyl-1,3,4,4a,5,6,7,8a-octahydroquinazoline-2-thione
SMILESS=C1N[C@H](c2ccccc2)[C@H]2CCC/C(=C\c3ccccc3)[C@@H]2N1
InChIInChI=1S/C21H22N2S/c24-21-22-19(16-10-5-2-6-11-16)18-13-7-12-17(20(18)23-21)14-15-8-3-1-4-9-15/h1-6,8-11,14,18-20H,7,12-13H2,(H2,22,23,24)/b17-14+/t18-,19-,20+/m1/s1
InChIKeyGKAOLMKVJJNZGU-RZKDKQSUSA-N
XLogP4.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(8E)-8-benzylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene
CID 13164040
(3-methyl-2-nitrosocyclohexylidene)methylbenzene
CID 57234852
9,10-diphenyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 140505234
[(1R,2Z)-2-benzylidenecyclopentyl] acetate
CID 102458631
[(1S,2Z)-2-benzylidenecyclopentyl] acetate
CID 102458630
9-benzylidene-1,2,3,4,6,7,8,9a-octahydroquinolizine
CID 150295309
(2E,5E)-2,5-dibenzylidenecyclopentan-1-ol
CID 12642987
4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one
CID 76845400
[(3Z)-3-benzylidenecyclopentyl]benzene
CID 15808298
(6E)-6-benzylidene-2,2-dimethylcyclohexan-1-ol
CID 10242437
4-benzylidene-3-methylpiperidine
CID 66897320
2-phenylpiperidin-3-ol
CID 18782643

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8E,8aR)-8-benzylidene-4-phenyl-1,3,4,4a,5,6,7,8a-octahydroquinazoline-2-thione?
The IUPAC name of (4S,4aS,8E,8aR)-8-benzylidene-4-phenyl-1,3,4,4a,5,6,7,8a-octahydroquinazoline-2-thione (CID 11938660) is (4S,4aS,8E,8aR)-8-benzylidene-4-phenyl-1,3,4,4a,5,6,7,8a-octahydroquinazoline-2-thione.
What is the SMILES notation for (4S,4aS,8E,8aR)-8-benzylidene-4-phenyl-1,3,4,4a,5,6,7,8a-octahydroquinazoline-2-thione?
The canonical SMILES for (4S,4aS,8E,8aR)-8-benzylidene-4-phenyl-1,3,4,4a,5,6,7,8a-octahydroquinazoline-2-thione is S=C1N[C@H](c2ccccc2)[C@H]2CCC/C(=C\c3ccccc3)[C@@H]2N1.
What is the InChIKey of (4S,4aS,8E,8aR)-8-benzylidene-4-phenyl-1,3,4,4a,5,6,7,8a-octahydroquinazoline-2-thione?
The InChIKey is GKAOLMKVJJNZGU-RZKDKQSUSA-N. The full InChI is InChI=1S/C21H22N2S/c24-21-22-19(16-10-5-2-6-11-16)18-13-7-12-17(20(18)23-21)14-15-8-3-1-4-9-15/h1-6,8-11,14,18-20H,7,12-13H2,(H2,22,23,24)/b17-14+/t18-,19-,20+/m1/s1.
What are the key properties of (4S,4aS,8E,8aR)-8-benzylidene-4-phenyl-1,3,4,4a,5,6,7,8a-octahydroquinazoline-2-thione?
(4S,4aS,8E,8aR)-8-benzylidene-4-phenyl-1,3,4,4a,5,6,7,8a-octahydroquinazoline-2-thione has a molecular weight of 334.49 g/mol, XLogP of 4.46, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8E,8aR)-8-benzylidene-4-phenyl-1,3,4,4a,5,6,7,8a-octahydroquinazoline-2-thione is sourced from PubChem (CID 11938660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).