2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol

C18H36N2S — CID 81195715

IUPAC2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol
SMILESCCCC(CS)(CCC)CN1CCC2C(CCCN2C)C1
InChIInChI=1S/C18H36N2S/c1-4-9-18(15-21,10-5-2)14-20-12-8-17-16(13-20)7-6-11-19(17)3/h16-17,21H,4-15H2,1-3H3
InChIKeyKUAZAPYRYCRBRT-UHFFFAOYSA-N
MW312.57 g/mol
LogP3.92
Rot. Bonds7

About 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol

2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol (PubChem CID 81195715) has the molecular formula C18H36N2S and a molecular weight of 312.57 g/mol. Its IUPAC name is 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol.

Molecular Properties

Compound Name2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol
PubChem CID81195715
Molecular FormulaC18H36N2S
Molecular Weight312.57 g/mol
Exact Mass312.26
IUPAC Name2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol
SMILESCCCC(CS)(CCC)CN1CCC2C(CCCN2C)C1
InChIInChI=1S/C18H36N2S/c1-4-9-18(15-21,10-5-2)14-20-12-8-17-16(13-20)7-6-11-19(17)3/h16-17,21H,4-15H2,1-3H3
InChIKeyKUAZAPYRYCRBRT-UHFFFAOYSA-N
XLogP3.92
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol?
The IUPAC name of 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol (CID 81195715) is 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol.
What is the SMILES notation for 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol?
The canonical SMILES for 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol is CCCC(CS)(CCC)CN1CCC2C(CCCN2C)C1.
What is the InChIKey of 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol?
The InChIKey is KUAZAPYRYCRBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2S/c1-4-9-18(15-21,10-5-2)14-20-12-8-17-16(13-20)7-6-11-19(17)3/h16-17,21H,4-15H2,1-3H3.
What are the key properties of 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol?
2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol has a molecular weight of 312.57 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]-2-propylpentane-1-thiol is sourced from PubChem (CID 81195715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).