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

C12H6Cl2N6S — CID 941096

IUPAC10-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione
SMILESS=c1[nH]nc2c3cnn(-c4ccc(Cl)c(Cl)c4)c3ncn12
InChIInChI=1S/C12H6Cl2N6S/c13-8-2-1-6(3-9(8)14)20-10-7(4-16-20)11-17-18-12(21)19(11)5-15-10/h1-5H,(H,18,21)
InChIKeyVLPFLNHVXIAKDA-UHFFFAOYSA-N
MW337.20 g/mol
LogP3.43
Rot. Bonds1

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

10-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione (PubChem CID 941096) has the molecular formula C12H6Cl2N6S and a molecular weight of 337.20 g/mol. Its IUPAC name is 10-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione
PubChem CID941096
Molecular FormulaC12H6Cl2N6S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC Name10-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione
SMILESS=c1[nH]nc2c3cnn(-c4ccc(Cl)c(Cl)c4)c3ncn12
InChIInChI=1S/C12H6Cl2N6S/c13-8-2-1-6(3-9(8)14)20-10-7(4-16-20)11-17-18-12(21)19(11)5-15-10/h1-5H,(H,18,21)
InChIKeyVLPFLNHVXIAKDA-UHFFFAOYSA-N
XLogP3.43
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione (CID 941096) is 10-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione is S=c1[nH]nc2c3cnn(-c4ccc(Cl)c(Cl)c4)c3ncn12.
What is the InChIKey of 10-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione?
The InChIKey is VLPFLNHVXIAKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N6S/c13-8-2-1-6(3-9(8)14)20-10-7(4-16-20)11-17-18-12(21)19(11)5-15-10/h1-5H,(H,18,21).
What are the key properties of 10-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione?
10-(3,4-dichlorophenyl)-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 337.20 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-dichlorophenyl)-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 941096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).