N-(4-chlorophenyl)-14-methyl-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide

C19H17ClN4OS — CID 3881437

IUPACN-(4-chlorophenyl)-14-methyl-2-oxo-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)Nc1ccc(Cl)cc1)CC3
InChIInChI=1S/C19H17ClN4OS/c1-12-3-2-4-17-22-16-9-10-23(11-15(16)18(25)24(12)17)19(26)21-14-7-5-13(20)6-8-14/h2-8H,9-11H2,1H3,(H,21,26)
InChIKeySSMHGDHWYGRUTP-UHFFFAOYSA-N
MW384.89 g/mol
LogP3.41
Rot. Bonds1

About N-(4-chlorophenyl)-14-methyl-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide

N-(4-chlorophenyl)-14-methyl-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide (PubChem CID 3881437) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-14-methyl-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-14-methyl-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide
PubChem CID3881437
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC NameN-(4-chlorophenyl)-14-methyl-2-oxo-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)Nc1ccc(Cl)cc1)CC3
InChIInChI=1S/C19H17ClN4OS/c1-12-3-2-4-17-22-16-9-10-23(11-15(16)18(25)24(12)17)19(26)21-14-7-5-13(20)6-8-14/h2-8H,9-11H2,1H3,(H,21,26)
InChIKeySSMHGDHWYGRUTP-UHFFFAOYSA-N
XLogP3.41
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 53.41
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 N-(4-chlorophenyl)-14-methyl-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-14-methyl-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide (CID 3881437) is N-(4-chlorophenyl)-14-methyl-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-14-methyl-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-14-methyl-2-oxo-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)Nc1ccc(Cl)cc1)CC3.
What is the InChIKey of N-(4-chlorophenyl)-14-methyl-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide?
The InChIKey is SSMHGDHWYGRUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c1-12-3-2-4-17-22-16-9-10-23(11-15(16)18(25)24(12)17)19(26)21-14-7-5-13(20)6-8-14/h2-8H,9-11H2,1H3,(H,21,26).
What are the key properties of N-(4-chlorophenyl)-14-methyl-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide?
N-(4-chlorophenyl)-14-methyl-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide has a molecular weight of 384.89 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-14-methyl-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide is sourced from PubChem (CID 3881437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).