(1S,9S)-N-(2,5-dimethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

C20H23N3OS — CID 7064304

IUPAC(1S,9S)-N-(2,5-dimethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1
InChIInChI=1S/C20H23N3OS/c1-13-6-7-14(2)17(8-13)21-20(25)22-10-15-9-16(12-22)18-4-3-5-19(24)23(18)11-15/h3-8,15-16H,9-12H2,1-2H3,(H,21,25)/t15-,16+/m1/s1
InChIKeyAFJDHLHSKUMIRV-CVEARBPZSA-N
MW353.49 g/mol
LogP3.28
Rot. Bonds1

About (1S,9S)-N-(2,5-dimethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

(1S,9S)-N-(2,5-dimethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (PubChem CID 7064304) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is (1S,9S)-N-(2,5-dimethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.

Molecular Properties

Compound Name(1S,9S)-N-(2,5-dimethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
PubChem CID7064304
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name(1S,9S)-N-(2,5-dimethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1
InChIInChI=1S/C20H23N3OS/c1-13-6-7-14(2)17(8-13)21-20(25)22-10-15-9-16(12-22)18-4-3-5-19(24)23(18)11-15/h3-8,15-16H,9-12H2,1-2H3,(H,21,25)/t15-,16+/m1/s1
InChIKeyAFJDHLHSKUMIRV-CVEARBPZSA-N
XLogP3.28
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 3328961
(1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 40516348
(1S,9S)-N-(2-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 7064300
(1S,9R)-N-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 1489701
(1R,9S)-N-(4-acetylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 133269059
N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 45370203
(1S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 131664581
[(2R)-1-(2-chloro-5-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129019
6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 3698056
methyl 4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]benzoate
CID 3827692
(1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 154809287
(1S,9S)-N-(4-ethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 7064298

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-N-(2,5-dimethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The IUPAC name of (1S,9S)-N-(2,5-dimethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (CID 7064304) is (1S,9S)-N-(2,5-dimethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.
What is the SMILES notation for (1S,9S)-N-(2,5-dimethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The canonical SMILES for (1S,9S)-N-(2,5-dimethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is Cc1ccc(C)c(NC(=S)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1.
What is the InChIKey of (1S,9S)-N-(2,5-dimethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The InChIKey is AFJDHLHSKUMIRV-CVEARBPZSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-13-6-7-14(2)17(8-13)21-20(25)22-10-15-9-16(12-22)18-4-3-5-19(24)23(18)11-15/h3-8,15-16H,9-12H2,1-2H3,(H,21,25)/t15-,16+/m1/s1.
What are the key properties of (1S,9S)-N-(2,5-dimethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
(1S,9S)-N-(2,5-dimethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide has a molecular weight of 353.49 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-N-(2,5-dimethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is sourced from PubChem (CID 7064304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).