N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine

C24H30N2S — CID 139469193

IUPACN-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine
SMILESCSNC(c1ccccc1)C(NCCCC1=CCC=CC1)c1ccccc1
InChIInChI=1S/C24H30N2S/c1-27-26-24(22-17-9-4-10-18-22)23(21-15-7-3-8-16-21)25-19-11-14-20-12-5-2-6-13-20/h2-5,7-10,13,15-18,23-26H,6,11-12,14,19H2,1H3
InChIKeyFNNRVYPUHJDBEE-UHFFFAOYSA-N
MW378.59 g/mol
LogP5.98
Rot. Bonds10

About N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine

N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine (PubChem CID 139469193) has the molecular formula C24H30N2S and a molecular weight of 378.59 g/mol. Its IUPAC name is N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine
PubChem CID139469193
Molecular FormulaC24H30N2S
Molecular Weight378.59 g/mol
Exact Mass378.21
IUPAC NameN-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine
SMILESCSNC(c1ccccc1)C(NCCCC1=CCC=CC1)c1ccccc1
InChIInChI=1S/C24H30N2S/c1-27-26-24(22-17-9-4-10-18-22)23(21-15-7-3-8-16-21)25-19-11-14-20-12-5-2-6-13-20/h2-5,7-10,13,15-18,23-26H,6,11-12,14,19H2,1H3
InChIKeyFNNRVYPUHJDBEE-UHFFFAOYSA-N
XLogP5.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.59
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene
CID 122494985
(1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine
CID 130468489
N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide
CID 130468488
2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide
CID 118962387
(1R,2R)-N,N'-dibutyl-1,2-diphenylethane-1,2-diamine
CID 100914664
N-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide
CID 150853992
2-methyl-5-[(2-methyl-1-phenylpropyl)amino]pentan-1-ol
CID 113350165
(1S)-N-methylsulfanyl-1-phenylethanamine
CID 149236013
N-methylsulfanyl-1-phenylethanamine
CID 130243748
N,N'-bis[(1R)-1-phenylethyl]propane-1,3-diamine
CID 12964090
N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 153496186
2-methyl-N-(2-methylsulfanylethyl)-1-phenylpropan-1-amine
CID 60697107

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine?
The IUPAC name of N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine (CID 139469193) is N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine.
What is the SMILES notation for N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine?
The canonical SMILES for N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine is CSNC(c1ccccc1)C(NCCCC1=CCC=CC1)c1ccccc1.
What is the InChIKey of N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine?
The InChIKey is FNNRVYPUHJDBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2S/c1-27-26-24(22-17-9-4-10-18-22)23(21-15-7-3-8-16-21)25-19-11-14-20-12-5-2-6-13-20/h2-5,7-10,13,15-18,23-26H,6,11-12,14,19H2,1H3.
What are the key properties of N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine?
N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine has a molecular weight of 378.59 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine is sourced from PubChem (CID 139469193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).