1-(3-cyclohexyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl)ethanol;methanamine

C17H24N4OS — CID 144620106

IUPAC1-(3-cyclohexyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl)ethanol;methanamine
SMILESCC(O)c1nc2cnc3ccsc3c2n1C1CCCCC1.CN
InChIInChI=1S/C16H19N3OS.CH5N/c1-10(20)16-18-13-9-17-12-7-8-21-15(12)14(13)19(16)11-5-3-2-4-6-11;1-2/h7-11,20H,2-6H2,1H3;2H2,1H3
InChIKeyQYGZGLWVXPDJGO-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.78
Rot. Bonds2

About 1-(3-cyclohexyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl)ethanol;methanamine

1-(3-cyclohexyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl)ethanol;methanamine (PubChem CID 144620106) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-(3-cyclohexyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl)ethanol;methanamine.

Molecular Properties

Compound Name1-(3-cyclohexyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl)ethanol;methanamine
PubChem CID144620106
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1-(3-cyclohexyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl)ethanol;methanamine
SMILESCC(O)c1nc2cnc3ccsc3c2n1C1CCCCC1.CN
InChIInChI=1S/C16H19N3OS.CH5N/c1-10(20)16-18-13-9-17-12-7-8-21-15(12)14(13)19(16)11-5-3-2-4-6-11;1-2/h7-11,20H,2-6H2,1H3;2H2,1H3
InChIKeyQYGZGLWVXPDJGO-UHFFFAOYSA-N
XLogP3.78
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3-cyclohexyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl)ethanol;methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl)ethanol;methanamine?
The IUPAC name of 1-(3-cyclohexyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl)ethanol;methanamine (CID 144620106) is 1-(3-cyclohexyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl)ethanol;methanamine.
What is the SMILES notation for 1-(3-cyclohexyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl)ethanol;methanamine?
The canonical SMILES for 1-(3-cyclohexyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl)ethanol;methanamine is CC(O)c1nc2cnc3ccsc3c2n1C1CCCCC1.CN.
What is the InChIKey of 1-(3-cyclohexyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl)ethanol;methanamine?
The InChIKey is QYGZGLWVXPDJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS.CH5N/c1-10(20)16-18-13-9-17-12-7-8-21-15(12)14(13)19(16)11-5-3-2-4-6-11;1-2/h7-11,20H,2-6H2,1H3;2H2,1H3.
What are the key properties of 1-(3-cyclohexyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl)ethanol;methanamine?
1-(3-cyclohexyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl)ethanol;methanamine has a molecular weight of 332.47 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl)ethanol;methanamine is sourced from PubChem (CID 144620106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).