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

C12H7ClN6S — CID 939305

IUPAC10-(3-chlorophenyl)-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(-c4cccc(Cl)c4)c3ncn12
InChIInChI=1S/C12H7ClN6S/c13-7-2-1-3-8(4-7)19-10-9(5-15-19)11-16-17-12(20)18(11)6-14-10/h1-6H,(H,17,20)
InChIKeyOLORNFQIOLGREY-UHFFFAOYSA-N
MW302.75 g/mol
LogP2.78
Rot. Bonds1

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

10-(3-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione (PubChem CID 939305) has the molecular formula C12H7ClN6S and a molecular weight of 302.75 g/mol. Its IUPAC name is 10-(3-chlorophenyl)-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-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione
PubChem CID939305
Molecular FormulaC12H7ClN6S
Molecular Weight302.75 g/mol
Exact Mass302.01
IUPAC Name10-(3-chlorophenyl)-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(-c4cccc(Cl)c4)c3ncn12
InChIInChI=1S/C12H7ClN6S/c13-7-2-1-3-8(4-7)19-10-9(5-15-19)11-16-17-12(20)18(11)6-14-10/h1-6H,(H,17,20)
InChIKeyOLORNFQIOLGREY-UHFFFAOYSA-N
XLogP2.78
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 52.78
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-chlorophenyl)-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-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione (CID 939305) is 10-(3-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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(-c4cccc(Cl)c4)c3ncn12.
What is the InChIKey of 10-(3-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione?
The InChIKey is OLORNFQIOLGREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN6S/c13-7-2-1-3-8(4-7)19-10-9(5-15-19)11-16-17-12(20)18(11)6-14-10/h1-6H,(H,17,20).
What are the key properties of 10-(3-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione?
10-(3-chlorophenyl)-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 302.75 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-chlorophenyl)-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 939305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).