4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine

C20H38N2S — CID 145379196

IUPAC4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine
SMILESC=CC(CC(=C)CCC1CCC(N)CC1)SCCCCCCN
InChIInChI=1S/C20H38N2S/c1-3-20(23-15-7-5-4-6-14-21)16-17(2)8-9-18-10-12-19(22)13-11-18/h3,18-20H,1-2,4-16,21-22H2
InChIKeyZNGXDPZMJNZTAK-UHFFFAOYSA-N
MW338.61 g/mol
LogP5.04
Rot. Bonds13

About 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine

4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine (PubChem CID 145379196) has the molecular formula C20H38N2S and a molecular weight of 338.61 g/mol. Its IUPAC name is 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine
PubChem CID145379196
Molecular FormulaC20H38N2S
Molecular Weight338.61 g/mol
Exact Mass338.28
IUPAC Name4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine
SMILESC=CC(CC(=C)CCC1CCC(N)CC1)SCCCCCCN
InChIInChI=1S/C20H38N2S/c1-3-20(23-15-7-5-4-6-14-21)16-17(2)8-9-18-10-12-19(22)13-11-18/h3,18-20H,1-2,4-16,21-22H2
InChIKeyZNGXDPZMJNZTAK-UHFFFAOYSA-N
XLogP5.04
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.04
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'}

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Related Compounds

2,6-Dipentyl-2,3-bis(prop-2-enyl)thian-4-amine
CID 70522982
Ethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine
CID 143782987
4-[5-(6-Aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene
CID 145379195
CID 156422232
CID 156422232
1-(Thian-4-yl)hept-6-en-2-amine
CID 105153095
1-(Thiolan-3-yl)hex-5-en-1-amine
CID 105153201
1-(Thian-4-yl)hex-5-en-2-amine
CID 105153406
4-Methyl-1-(thian-4-yl)pent-4-en-2-amine
CID 105163009
4-Methylidene-1-(thian-4-yl)hexan-2-amine
CID 105163953
5-Methyl-1-(thian-4-yl)hex-5-en-2-amine
CID 105182555
1-(Thian-4-yl)non-8-en-2-amine
CID 107011382
1-(Thiolan-3-yl)oct-7-en-1-amine
CID 107011891

Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine?
The IUPAC name of 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine (CID 145379196) is 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine?
The canonical SMILES for 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine is C=CC(CC(=C)CCC1CCC(N)CC1)SCCCCCCN.
What is the InChIKey of 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine?
The InChIKey is ZNGXDPZMJNZTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2S/c1-3-20(23-15-7-5-4-6-14-21)16-17(2)8-9-18-10-12-19(22)13-11-18/h3,18-20H,1-2,4-16,21-22H2.
What are the key properties of 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine?
4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine has a molecular weight of 338.61 g/mol, XLogP of 5.04, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine is sourced from PubChem (CID 145379196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).