2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-1-thiol

C13H17NS — CID 143727529

IUPAC2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-1-thiol
SMILESCN1Cc2cccc3c2C1(S)CCCC3
InChIInChI=1S/C13H17NS/c1-14-9-11-7-4-6-10-5-2-3-8-13(14,15)12(10)11/h4,6-7,15H,2-3,5,8-9H2,1H3
InChIKeyNXCUZQYEHGHARN-UHFFFAOYSA-N
MW219.35 g/mol
LogP2.94
Rot. Bonds

About 2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-1-thiol

2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-1-thiol (PubChem CID 143727529) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-1-thiol.

Molecular Properties

Compound Name2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-1-thiol
PubChem CID143727529
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-1-thiol
SMILESCN1Cc2cccc3c2C1(S)CCCC3
InChIInChI=1S/C13H17NS/c1-14-9-11-7-4-6-10-5-2-3-8-13(14,15)12(10)11/h4,6-7,15H,2-3,5,8-9H2,1H3
InChIKeyNXCUZQYEHGHARN-UHFFFAOYSA-N
XLogP2.94
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-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

Related Compounds

1,2-dimethyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 143727519
1-hydroperoxytricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 134995789
2-methyl-3,4,5,6,7,8-hexahydro-1H-2-benzazecine
CID 14903383
1,2,3,4-tetrahydronaphthalene
CID 174531863
ethane;6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 143018675
5-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 15751789
azane;1,2,3,4-tetrahydronaphthalene
CID 22598116
8-fluoro-8-methyl-6,7-dihydro-5H-naphthalene-1-carbaldehyde
CID 84719917
1-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)cyclopentan-1-amine
CID 84793990
5-methyl-11,12-dihydro-10H-benzo[b][1]benzazocine
CID 58892341
1-propylspiro[4H-imidazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-2-amine
CID 79509739
11-methoxybicyclo[5.3.1]undeca-1(11),7,9-triene
CID 14737390

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-1-thiol?
The IUPAC name of 2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-1-thiol (CID 143727529) is 2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-1-thiol.
What is the SMILES notation for 2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-1-thiol?
The canonical SMILES for 2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-1-thiol is CN1Cc2cccc3c2C1(S)CCCC3.
What is the InChIKey of 2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-1-thiol?
The InChIKey is NXCUZQYEHGHARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-14-9-11-7-4-6-10-5-2-3-8-13(14,15)12(10)11/h4,6-7,15H,2-3,5,8-9H2,1H3.
What are the key properties of 2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-1-thiol?
2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-1-thiol has a molecular weight of 219.35 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-1-thiol is sourced from PubChem (CID 143727529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).