(E)-1-[3-(2-cyclohexylethylamino)-5-cyclopentyl-2-methylidene-1-pyridinyl]prop-1-ene-1-thiol

C22H34N2S — CID 146523494

IUPAC(E)-1-[3-(2-cyclohexylethylamino)-5-cyclopentyl-2-methylidene-1-pyridinyl]prop-1-ene-1-thiol
SMILESC=C1C(NCCC2CCCCC2)=CC(C2CCCC2)=CN1/C(S)=C\C
InChIInChI=1S/C22H34N2S/c1-3-22(25)24-16-20(19-11-7-8-12-19)15-21(17(24)2)23-14-13-18-9-5-4-6-10-18/h3,15-16,18-19,23,25H,2,4-14H2,1H3/b22-3+
InChIKeyXSZMJAOKZIASSF-HEQWTUPCSA-N
MW358.60 g/mol
LogP6.12
Rot. Bonds6

About (E)-1-[3-(2-cyclohexylethylamino)-5-cyclopentyl-2-methylidene-1-pyridinyl]prop-1-ene-1-thiol

(E)-1-[3-(2-cyclohexylethylamino)-5-cyclopentyl-2-methylidene-1-pyridinyl]prop-1-ene-1-thiol (PubChem CID 146523494) has the molecular formula C22H34N2S and a molecular weight of 358.60 g/mol. Its IUPAC name is (E)-1-[3-(2-cyclohexylethylamino)-5-cyclopentyl-2-methylidene-1-pyridinyl]prop-1-ene-1-thiol.

Molecular Properties

Compound Name(E)-1-[3-(2-cyclohexylethylamino)-5-cyclopentyl-2-methylidene-1-pyridinyl]prop-1-ene-1-thiol
PubChem CID146523494
Molecular FormulaC22H34N2S
Molecular Weight358.60 g/mol
Exact Mass358.24
IUPAC Name(E)-1-[3-(2-cyclohexylethylamino)-5-cyclopentyl-2-methylidene-1-pyridinyl]prop-1-ene-1-thiol
SMILESC=C1C(NCCC2CCCCC2)=CC(C2CCCC2)=CN1/C(S)=C\C
InChIInChI=1S/C22H34N2S/c1-3-22(25)24-16-20(19-11-7-8-12-19)15-21(17(24)2)23-14-13-18-9-5-4-6-10-18/h3,15-16,18-19,23,25H,2,4-14H2,1H3/b22-3+
InChIKeyXSZMJAOKZIASSF-HEQWTUPCSA-N
XLogP6.12
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.60
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (E)-1-[3-(2-cyclohexylethylamino)-5-cyclopentyl-2-methylidene-1-pyridinyl]prop-1-ene-1-thiol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(2-cyclohexylethylamino)-5-cyclopentyl-2-methylidene-1-pyridinyl]prop-1-ene-1-thiol?
The IUPAC name of (E)-1-[3-(2-cyclohexylethylamino)-5-cyclopentyl-2-methylidene-1-pyridinyl]prop-1-ene-1-thiol (CID 146523494) is (E)-1-[3-(2-cyclohexylethylamino)-5-cyclopentyl-2-methylidene-1-pyridinyl]prop-1-ene-1-thiol.
What is the SMILES notation for (E)-1-[3-(2-cyclohexylethylamino)-5-cyclopentyl-2-methylidene-1-pyridinyl]prop-1-ene-1-thiol?
The canonical SMILES for (E)-1-[3-(2-cyclohexylethylamino)-5-cyclopentyl-2-methylidene-1-pyridinyl]prop-1-ene-1-thiol is C=C1C(NCCC2CCCCC2)=CC(C2CCCC2)=CN1/C(S)=C\C.
What is the InChIKey of (E)-1-[3-(2-cyclohexylethylamino)-5-cyclopentyl-2-methylidene-1-pyridinyl]prop-1-ene-1-thiol?
The InChIKey is XSZMJAOKZIASSF-HEQWTUPCSA-N. The full InChI is InChI=1S/C22H34N2S/c1-3-22(25)24-16-20(19-11-7-8-12-19)15-21(17(24)2)23-14-13-18-9-5-4-6-10-18/h3,15-16,18-19,23,25H,2,4-14H2,1H3/b22-3+.
What are the key properties of (E)-1-[3-(2-cyclohexylethylamino)-5-cyclopentyl-2-methylidene-1-pyridinyl]prop-1-ene-1-thiol?
(E)-1-[3-(2-cyclohexylethylamino)-5-cyclopentyl-2-methylidene-1-pyridinyl]prop-1-ene-1-thiol has a molecular weight of 358.60 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(2-cyclohexylethylamino)-5-cyclopentyl-2-methylidene-1-pyridinyl]prop-1-ene-1-thiol is sourced from PubChem (CID 146523494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).