4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C15H12N4OS2 — CID 102428147

IUPAC4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1sc2nc3n(-c4ccccc4)c(=S)[nH]n3c(=O)c2c1C
InChIInChI=1S/C15H12N4OS2/c1-8-9(2)22-12-11(8)13(20)19-14(16-12)18(15(21)17-19)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,17,21)
InChIKeyLPRZGSZJTPYSQV-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.37
Rot. Bonds1

About 4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 102428147) has the molecular formula C15H12N4OS2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID102428147
Molecular FormulaC15H12N4OS2
Molecular Weight328.42 g/mol
Exact Mass328.05
IUPAC Name4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1sc2nc3n(-c4ccccc4)c(=S)[nH]n3c(=O)c2c1C
InChIInChI=1S/C15H12N4OS2/c1-8-9(2)22-12-11(8)13(20)19-14(16-12)18(15(21)17-19)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,17,21)
InChIKeyLPRZGSZJTPYSQV-UHFFFAOYSA-N
XLogP3.37
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one with MolForge

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Related Compounds

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3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 102428147) is 4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cc1sc2nc3n(-c4ccccc4)c(=S)[nH]n3c(=O)c2c1C.
What is the InChIKey of 4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is LPRZGSZJTPYSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS2/c1-8-9(2)22-12-11(8)13(20)19-14(16-12)18(15(21)17-19)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,17,21).
What are the key properties of 4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 328.42 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 102428147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).