14-methyl-2-oxo-N-phenyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide

C19H18N4OS — CID 4205477

IUPAC14-methyl-2-oxo-N-phenyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide
SMILESCc1cccc2nc3c(c(=O)n12)CN(C(=S)Nc1ccccc1)CC3
InChIInChI=1S/C19H18N4OS/c1-13-6-5-9-17-21-16-10-11-22(12-15(16)18(24)23(13)17)19(25)20-14-7-3-2-4-8-14/h2-9H,10-12H2,1H3,(H,20,25)
InChIKeyKROPBDGRARWKDU-UHFFFAOYSA-N
MW350.45 g/mol
LogP2.76
Rot. Bonds1

About 14-methyl-2-oxo-N-phenyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide

14-methyl-2-oxo-N-phenyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide (PubChem CID 4205477) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 14-methyl-2-oxo-N-phenyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide.

Molecular Properties

Compound Name14-methyl-2-oxo-N-phenyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide
PubChem CID4205477
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name14-methyl-2-oxo-N-phenyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide
SMILESCc1cccc2nc3c(c(=O)n12)CN(C(=S)Nc1ccccc1)CC3
InChIInChI=1S/C19H18N4OS/c1-13-6-5-9-17-21-16-10-11-22(12-15(16)18(24)23(13)17)19(25)20-14-7-3-2-4-8-14/h2-9H,10-12H2,1H3,(H,20,25)
InChIKeyKROPBDGRARWKDU-UHFFFAOYSA-N
XLogP2.76
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 14-methyl-2-oxo-N-phenyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide?
The IUPAC name of 14-methyl-2-oxo-N-phenyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide (CID 4205477) is 14-methyl-2-oxo-N-phenyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide.
What is the SMILES notation for 14-methyl-2-oxo-N-phenyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide?
The canonical SMILES for 14-methyl-2-oxo-N-phenyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide is Cc1cccc2nc3c(c(=O)n12)CN(C(=S)Nc1ccccc1)CC3.
What is the InChIKey of 14-methyl-2-oxo-N-phenyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide?
The InChIKey is KROPBDGRARWKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-13-6-5-9-17-21-16-10-11-22(12-15(16)18(24)23(13)17)19(25)20-14-7-3-2-4-8-14/h2-9H,10-12H2,1H3,(H,20,25).
What are the key properties of 14-methyl-2-oxo-N-phenyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide?
14-methyl-2-oxo-N-phenyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide has a molecular weight of 350.45 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-2-oxo-N-phenyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide is sourced from PubChem (CID 4205477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).