14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione

C18H16ClN3S3 — CID 135768766

IUPAC14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione
SMILESCC(=S)N1CCc2c(sc3c2C(c2ccccc2Cl)=NCC(=S)N3)C1
InChIInChI=1S/C18H16ClN3S3/c1-10(23)22-7-6-12-14(9-22)25-18-16(12)17(20-8-15(24)21-18)11-4-2-3-5-13(11)19/h2-5H,6-9H2,1H3,(H,21,24)
InChIKeyVLWALLCFGQBHRT-UHFFFAOYSA-N
MW406.00 g/mol
LogP4.70
Rot. Bonds1

About 14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione

14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione (PubChem CID 135768766) has the molecular formula C18H16ClN3S3 and a molecular weight of 406.00 g/mol. Its IUPAC name is 14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione.

Molecular Properties

Compound Name14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione
PubChem CID135768766
Molecular FormulaC18H16ClN3S3
Molecular Weight406.00 g/mol
Exact Mass405.02
IUPAC Name14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione
SMILESCC(=S)N1CCc2c(sc3c2C(c2ccccc2Cl)=NCC(=S)N3)C1
InChIInChI=1S/C18H16ClN3S3/c1-10(23)22-7-6-12-14(9-22)25-18-16(12)17(20-8-15(24)21-18)11-4-2-3-5-13(11)19/h2-5H,6-9H2,1H3,(H,21,24)
InChIKeyVLWALLCFGQBHRT-UHFFFAOYSA-N
XLogP4.70
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.00
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione 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 14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione?
The IUPAC name of 14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione (CID 135768766) is 14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione.
What is the SMILES notation for 14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione?
The canonical SMILES for 14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione is CC(=S)N1CCc2c(sc3c2C(c2ccccc2Cl)=NCC(=S)N3)C1.
What is the InChIKey of 14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione?
The InChIKey is VLWALLCFGQBHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3S3/c1-10(23)22-7-6-12-14(9-22)25-18-16(12)17(20-8-15(24)21-18)11-4-2-3-5-13(11)19/h2-5H,6-9H2,1H3,(H,21,24).
What are the key properties of 14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione?
14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione has a molecular weight of 406.00 g/mol, XLogP of 4.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione is sourced from PubChem (CID 135768766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).