3-[3-(3-cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine

C20H35NS — CID 91253982

IUPAC3-[3-(3-cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine
SMILESCCC(CCN)C1C=C(SCCCC2CCCCC2)C=CC1
InChIInChI=1S/C20H35NS/c1-2-18(13-14-21)19-11-6-12-20(16-19)22-15-7-10-17-8-4-3-5-9-17/h6,12,16-19H,2-5,7-11,13-15,21H2,1H3
InChIKeyPGEWAKHEPZKJKT-UHFFFAOYSA-N
MW321.57 g/mol
LogP5.92
Rot. Bonds9

About 3-[3-(3-cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine

3-[3-(3-cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine (PubChem CID 91253982) has the molecular formula C20H35NS and a molecular weight of 321.57 g/mol. Its IUPAC name is 3-[3-(3-cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine.

Molecular Properties

Compound Name3-[3-(3-cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine
PubChem CID91253982
Molecular FormulaC20H35NS
Molecular Weight321.57 g/mol
Exact Mass321.25
IUPAC Name3-[3-(3-cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine
SMILESCCC(CCN)C1C=C(SCCCC2CCCCC2)C=CC1
InChIInChI=1S/C20H35NS/c1-2-18(13-14-21)19-11-6-12-20(16-19)22-15-7-10-17-8-4-3-5-9-17/h6,12,16-19H,2-5,7-11,13-15,21H2,1H3
InChIKeyPGEWAKHEPZKJKT-UHFFFAOYSA-N
XLogP5.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-(3-cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine 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

(7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine
CID 89263014
3-[3-(2-Propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine
CID 90785052
3-[5-(Cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine
CID 90967794
1-(Cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine
CID 122643695
3-butyl-4-methylidene-8-[(3E)-2-methylpenta-1,3-dien-3-yl]sulfanylnon-8-en-1-amine
CID 130458750
(6-Ethyl-4-ethylsulfanylcyclohexa-2,4-dien-1-yl)methanamine
CID 134320290
[4-[(2E,4Z)-hepta-2,4-dien-2-yl]-1,2,5a,9a-tetrahydrodibenzothiophen-3-yl]methanamine
CID 134389949
5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine
CID 142160705
(3-methyl-5,6,7,8-tetrahydro-2H-thiochromen-5-yl)methanamine
CID 142196107
(2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine
CID 143682673
5-butan-2-ylcyclohexa-1,3-diene;1-[(4-ethylcyclohexa-1,5-dien-1-yl)methylsulfanyl]-N-propylheptan-3-amine
CID 144115092
(E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine
CID 155207463

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine?
The IUPAC name of 3-[3-(3-cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine (CID 91253982) is 3-[3-(3-cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine.
What is the SMILES notation for 3-[3-(3-cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine?
The canonical SMILES for 3-[3-(3-cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine is CCC(CCN)C1C=C(SCCCC2CCCCC2)C=CC1.
What is the InChIKey of 3-[3-(3-cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine?
The InChIKey is PGEWAKHEPZKJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NS/c1-2-18(13-14-21)19-11-6-12-20(16-19)22-15-7-10-17-8-4-3-5-9-17/h6,12,16-19H,2-5,7-11,13-15,21H2,1H3.
What are the key properties of 3-[3-(3-cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine?
3-[3-(3-cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine has a molecular weight of 321.57 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine is sourced from PubChem (CID 91253982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).