10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione

C13H9ClN6S — CID 940599

IUPAC10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione
SMILESCc1ccc(Cl)cc1-n1ncc2c1ncn1c(=S)[nH]nc21
InChIInChI=1S/C13H9ClN6S/c1-7-2-3-8(14)4-10(7)20-11-9(5-16-20)12-17-18-13(21)19(12)6-15-11/h2-6H,1H3,(H,18,21)
InChIKeyZKCTUIANCOFGOX-UHFFFAOYSA-N
MW316.78 g/mol
LogP3.09
Rot. Bonds1

About 10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione

10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione (PubChem CID 940599) has the molecular formula C13H9ClN6S and a molecular weight of 316.78 g/mol. Its IUPAC name is 10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione.

Molecular Properties

Compound Name10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione
PubChem CID940599
Molecular FormulaC13H9ClN6S
Molecular Weight316.78 g/mol
Exact Mass316.03
IUPAC Name10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione
SMILESCc1ccc(Cl)cc1-n1ncc2c1ncn1c(=S)[nH]nc21
InChIInChI=1S/C13H9ClN6S/c1-7-2-3-8(14)4-10(7)20-11-9(5-16-20)12-17-18-13(21)19(12)6-15-11/h2-6H,1H3,(H,18,21)
InChIKeyZKCTUIANCOFGOX-UHFFFAOYSA-N
XLogP3.09
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione?
The IUPAC name of 10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione (CID 940599) is 10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione.
What is the SMILES notation for 10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione?
The canonical SMILES for 10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione is Cc1ccc(Cl)cc1-n1ncc2c1ncn1c(=S)[nH]nc21.
What is the InChIKey of 10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione?
The InChIKey is ZKCTUIANCOFGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6S/c1-7-2-3-8(14)4-10(7)20-11-9(5-16-20)12-17-18-13(21)19(12)6-15-11/h2-6H,1H3,(H,18,21).
What are the key properties of 10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione?
10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione has a molecular weight of 316.78 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione is sourced from PubChem (CID 940599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).