3-(4,13-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,11-tetraen-2-ylidene)-N-methylpropan-1-amine

C15H17NS2 — CID 171984193

IUPAC3-(4,13-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,11-tetraen-2-ylidene)-N-methylpropan-1-amine
SMILESCNCCC=C1c2sccc2CCc2ccsc21
InChIInChI=1S/C15H17NS2/c1-16-8-2-3-13-14-11(6-9-17-14)4-5-12-7-10-18-15(12)13/h3,6-7,9-10,16H,2,4-5,8H2,1H3
InChIKeyMXEWCUSKXACZJW-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.95
Rot. Bonds3

About 3-(4,13-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,11-tetraen-2-ylidene)-N-methylpropan-1-amine

3-(4,13-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,11-tetraen-2-ylidene)-N-methylpropan-1-amine (PubChem CID 171984193) has the molecular formula C15H17NS2 and a molecular weight of 275.44 g/mol. Its IUPAC name is 3-(4,13-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,11-tetraen-2-ylidene)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(4,13-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,11-tetraen-2-ylidene)-N-methylpropan-1-amine
PubChem CID171984193
Molecular FormulaC15H17NS2
Molecular Weight275.44 g/mol
Exact Mass275.08
IUPAC Name3-(4,13-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,11-tetraen-2-ylidene)-N-methylpropan-1-amine
SMILESCNCCC=C1c2sccc2CCc2ccsc21
InChIInChI=1S/C15H17NS2/c1-16-8-2-3-13-14-11(6-9-17-14)4-5-12-7-10-18-15(12)13/h3,6-7,9-10,16H,2,4-5,8H2,1H3
InChIKeyMXEWCUSKXACZJW-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4,13-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,11-tetraen-2-ylidene)-N-methylpropan-1-amine 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 3-(4,13-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,11-tetraen-2-ylidene)-N-methylpropan-1-amine?
The IUPAC name of 3-(4,13-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,11-tetraen-2-ylidene)-N-methylpropan-1-amine (CID 171984193) is 3-(4,13-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,11-tetraen-2-ylidene)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(4,13-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,11-tetraen-2-ylidene)-N-methylpropan-1-amine?
The canonical SMILES for 3-(4,13-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,11-tetraen-2-ylidene)-N-methylpropan-1-amine is CNCCC=C1c2sccc2CCc2ccsc21.
What is the InChIKey of 3-(4,13-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,11-tetraen-2-ylidene)-N-methylpropan-1-amine?
The InChIKey is MXEWCUSKXACZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS2/c1-16-8-2-3-13-14-11(6-9-17-14)4-5-12-7-10-18-15(12)13/h3,6-7,9-10,16H,2,4-5,8H2,1H3.
What are the key properties of 3-(4,13-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,11-tetraen-2-ylidene)-N-methylpropan-1-amine?
3-(4,13-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,11-tetraen-2-ylidene)-N-methylpropan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,13-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,11-tetraen-2-ylidene)-N-methylpropan-1-amine is sourced from PubChem (CID 171984193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).