N-(4-methylphenyl)-3-(phenylsulfanylmethylidene)-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-imine

C23H25NOS — CID 76796458

IUPACN-(4-methylphenyl)-3-(phenylsulfanylmethylidene)-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-imine
SMILESCc1ccc(/N=C2\OC3CCCCC3CC2=CSc2ccccc2)cc1
InChIInChI=1S/C23H25NOS/c1-17-11-13-20(14-12-17)24-23-19(16-26-21-8-3-2-4-9-21)15-18-7-5-6-10-22(18)25-23/h2-4,8-9,11-14,16,18,22H,5-7,10,15H2,1H3/b19-16?,24-23-
InChIKeyOJQQILIYPWCHPT-NZNRWMOLSA-N
MW363.53 g/mol
LogP6.68
Rot. Bonds3

About N-(4-methylphenyl)-3-(phenylsulfanylmethylidene)-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-imine

N-(4-methylphenyl)-3-(phenylsulfanylmethylidene)-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-imine (PubChem CID 76796458) has the molecular formula C23H25NOS and a molecular weight of 363.53 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-(phenylsulfanylmethylidene)-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-imine.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-(phenylsulfanylmethylidene)-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-imine
PubChem CID76796458
Molecular FormulaC23H25NOS
Molecular Weight363.53 g/mol
Exact Mass363.17
IUPAC NameN-(4-methylphenyl)-3-(phenylsulfanylmethylidene)-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-imine
SMILESCc1ccc(/N=C2\OC3CCCCC3CC2=CSc2ccccc2)cc1
InChIInChI=1S/C23H25NOS/c1-17-11-13-20(14-12-17)24-23-19(16-26-21-8-3-2-4-9-21)15-18-7-5-6-10-22(18)25-23/h2-4,8-9,11-14,16,18,22H,5-7,10,15H2,1H3/b19-16?,24-23-
InChIKeyOJQQILIYPWCHPT-NZNRWMOLSA-N
XLogP6.68
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(4-methylphenyl)-3-(phenylsulfanylmethylidene)-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-imine with MolForge

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Related Compounds

N-(4-methylphenyl)-2,6-bis(phenylsulfanylmethylidene)cyclohexan-1-imine
CID 67813604
cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 69128647
(2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran
CID 14956068
(2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone
CID 177437008
(4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene
CID 101459378
1-methyl-4-[(E)-2-phenylethenyl]sulfanylbenzene
CID 6082395
cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 69126626
1-methyl-4-[(E)-[2-(phenylsulfanylmethyl)cyclopropylidene]methyl]benzene
CID 24775403
1-dicyclohexylphosphorylsulfanyl-4-methylbenzene
CID 154722152
(4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium
CID 134918458
3-methyl-N-(4-methylphenyl)cyclohexan-1-imine
CID 19962587
N-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
CID 21203718

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-(phenylsulfanylmethylidene)-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-imine?
The IUPAC name of N-(4-methylphenyl)-3-(phenylsulfanylmethylidene)-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-imine (CID 76796458) is N-(4-methylphenyl)-3-(phenylsulfanylmethylidene)-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-imine.
What is the SMILES notation for N-(4-methylphenyl)-3-(phenylsulfanylmethylidene)-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-imine?
The canonical SMILES for N-(4-methylphenyl)-3-(phenylsulfanylmethylidene)-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-imine is Cc1ccc(/N=C2\OC3CCCCC3CC2=CSc2ccccc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-(phenylsulfanylmethylidene)-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-imine?
The InChIKey is OJQQILIYPWCHPT-NZNRWMOLSA-N. The full InChI is InChI=1S/C23H25NOS/c1-17-11-13-20(14-12-17)24-23-19(16-26-21-8-3-2-4-9-21)15-18-7-5-6-10-22(18)25-23/h2-4,8-9,11-14,16,18,22H,5-7,10,15H2,1H3/b19-16?,24-23-.
What are the key properties of N-(4-methylphenyl)-3-(phenylsulfanylmethylidene)-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-imine?
N-(4-methylphenyl)-3-(phenylsulfanylmethylidene)-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-imine has a molecular weight of 363.53 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-(phenylsulfanylmethylidene)-4a,5,6,7,8,8a-hexahydro-4H-chromen-2-imine is sourced from PubChem (CID 76796458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).