(E)-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)but-2-ene-1-thiol

C13H24N2S — CID 81206409

IUPAC(E)-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)but-2-ene-1-thiol
SMILESCN1CCCC2CN(C/C=C/CS)CCC21
InChIInChI=1S/C13H24N2S/c1-14-7-4-5-12-11-15(8-2-3-10-16)9-6-13(12)14/h2-3,12-13,16H,4-11H2,1H3/b3-2+
InChIKeyZRLJCPQYKNDXPL-NSCUHMNNSA-N
MW240.42 g/mol
LogP1.89
Rot. Bonds3

About (E)-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)but-2-ene-1-thiol

(E)-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)but-2-ene-1-thiol (PubChem CID 81206409) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is (E)-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)but-2-ene-1-thiol
PubChem CID81206409
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name(E)-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)but-2-ene-1-thiol
SMILESCN1CCCC2CN(C/C=C/CS)CCC21
InChIInChI=1S/C13H24N2S/c1-14-7-4-5-12-11-15(8-2-3-10-16)9-6-13(12)14/h2-3,12-13,16H,4-11H2,1H3/b3-2+
InChIKeyZRLJCPQYKNDXPL-NSCUHMNNSA-N
XLogP1.89
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-cyclopentyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-2-ol
CID 103160150
2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol
CID 81195715
2-methyl-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-2-amine
CID 81200290
6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)hexan-3-ol
CID 106802468
1-methyl-6-[(2-methylpyrrolidin-3-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81199045
2-methyl-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]propan-2-amine
CID 81197694
5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pentan-2-ol
CID 81198653
3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanamide
CID 81198649
5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pentan-2-amine
CID 81199860
2-[2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenyl]ethanamine
CID 81200394
5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pentanoic acid
CID 81200094
4,4-dimethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pentan-3-ol
CID 81200552

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)but-2-ene-1-thiol?
The IUPAC name of (E)-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)but-2-ene-1-thiol (CID 81206409) is (E)-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)but-2-ene-1-thiol?
The canonical SMILES for (E)-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)but-2-ene-1-thiol is CN1CCCC2CN(C/C=C/CS)CCC21.
What is the InChIKey of (E)-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)but-2-ene-1-thiol?
The InChIKey is ZRLJCPQYKNDXPL-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H24N2S/c1-14-7-4-5-12-11-15(8-2-3-10-16)9-6-13(12)14/h2-3,12-13,16H,4-11H2,1H3/b3-2+.
What are the key properties of (E)-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)but-2-ene-1-thiol?
(E)-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)but-2-ene-1-thiol has a molecular weight of 240.42 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)but-2-ene-1-thiol is sourced from PubChem (CID 81206409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).