N-(3-phenylbut-3-enyl)-2-(4-phenylsulfanylphenyl)nonan-3-imine

C31H37NS — CID 123375176

IUPACN-(3-phenylbut-3-enyl)-2-(4-phenylsulfanylphenyl)nonan-3-imine
SMILESC=C(CC/N=C(\CCCCCC)C(C)c1ccc(Sc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H37NS/c1-4-5-6-13-18-31(32-24-23-25(2)27-14-9-7-10-15-27)26(3)28-19-21-30(22-20-28)33-29-16-11-8-12-17-29/h7-12,14-17,19-22,26H,2,4-6,13,18,23-24H2,1,3H3/b32-31+
InChIKeyDTXRKPVETOWAPU-QNEJGDQOSA-N
MW455.71 g/mol
LogP9.46
Rot. Bonds13

About N-(3-phenylbut-3-enyl)-2-(4-phenylsulfanylphenyl)nonan-3-imine

N-(3-phenylbut-3-enyl)-2-(4-phenylsulfanylphenyl)nonan-3-imine (PubChem CID 123375176) has the molecular formula C31H37NS and a molecular weight of 455.71 g/mol. Its IUPAC name is N-(3-phenylbut-3-enyl)-2-(4-phenylsulfanylphenyl)nonan-3-imine.

Molecular Properties

Compound NameN-(3-phenylbut-3-enyl)-2-(4-phenylsulfanylphenyl)nonan-3-imine
PubChem CID123375176
Molecular FormulaC31H37NS
Molecular Weight455.71 g/mol
Exact Mass455.26
IUPAC NameN-(3-phenylbut-3-enyl)-2-(4-phenylsulfanylphenyl)nonan-3-imine
SMILESC=C(CC/N=C(\CCCCCC)C(C)c1ccc(Sc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H37NS/c1-4-5-6-13-18-31(32-24-23-25(2)27-14-9-7-10-15-27)26(3)28-19-21-30(22-20-28)33-29-16-11-8-12-17-29/h7-12,14-17,19-22,26H,2,4-6,13,18,23-24H2,1,3H3/b32-31+
InChIKeyDTXRKPVETOWAPU-QNEJGDQOSA-N
XLogP9.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.71
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-phenylbut-3-enyl)-2-(4-phenylsulfanylphenyl)nonan-3-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole
CID 12979406
2,6-dimethyl-5-phenyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-2H-pyridin-3-imine
CID 56612085
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole
CID 142128951
(3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole
CID 15359818
5-phenyl-2-(2-phenylsulfanylpropan-2-yl)-3,4-dihydro-2H-pyrrole
CID 162407809
N,2-dimethyl-3-phenyl-3-(4-phenylsulfanylphenyl)propan-1-amine
CID 20572954
3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-3-phenylpropan-1-amine
CID 20572976
N,N-dimethyl-4-(4-phenylsulfanylphenyl)pentan-1-amine
CID 20573008
3-(4-cyclohexylsulfanylphenyl)-N,N-dimethyl-3-phenylpropan-1-amine
CID 20573025
N,N-dimethyl-5-(4-phenylsulfanylphenyl)hexan-1-amine
CID 20573085
3-(4-cyclohexylsulfanylphenyl)-N,N,2-trimethyl-3-phenylpropan-1-amine
CID 20573091
N,N-dimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine
CID 20573158

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylbut-3-enyl)-2-(4-phenylsulfanylphenyl)nonan-3-imine?
The IUPAC name of N-(3-phenylbut-3-enyl)-2-(4-phenylsulfanylphenyl)nonan-3-imine (CID 123375176) is N-(3-phenylbut-3-enyl)-2-(4-phenylsulfanylphenyl)nonan-3-imine.
What is the SMILES notation for N-(3-phenylbut-3-enyl)-2-(4-phenylsulfanylphenyl)nonan-3-imine?
The canonical SMILES for N-(3-phenylbut-3-enyl)-2-(4-phenylsulfanylphenyl)nonan-3-imine is C=C(CC/N=C(\CCCCCC)C(C)c1ccc(Sc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-(3-phenylbut-3-enyl)-2-(4-phenylsulfanylphenyl)nonan-3-imine?
The InChIKey is DTXRKPVETOWAPU-QNEJGDQOSA-N. The full InChI is InChI=1S/C31H37NS/c1-4-5-6-13-18-31(32-24-23-25(2)27-14-9-7-10-15-27)26(3)28-19-21-30(22-20-28)33-29-16-11-8-12-17-29/h7-12,14-17,19-22,26H,2,4-6,13,18,23-24H2,1,3H3/b32-31+.
What are the key properties of N-(3-phenylbut-3-enyl)-2-(4-phenylsulfanylphenyl)nonan-3-imine?
N-(3-phenylbut-3-enyl)-2-(4-phenylsulfanylphenyl)nonan-3-imine has a molecular weight of 455.71 g/mol, XLogP of 9.46, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylbut-3-enyl)-2-(4-phenylsulfanylphenyl)nonan-3-imine is sourced from PubChem (CID 123375176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).