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

C21H25N3OS — CID 7064300

IUPAC(1S,9S)-N-(2-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
SMILESCCc1cccc(C)c1NC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H25N3OS/c1-3-16-7-4-6-14(2)20(16)22-21(26)23-11-15-10-17(13-23)18-8-5-9-19(25)24(18)12-15/h4-9,15,17H,3,10-13H2,1-2H3,(H,22,26)/t15-,17+/m1/s1
InChIKeyAHFFQKDYYDPBCG-WBVHZDCISA-N
MW367.52 g/mol
LogP3.54
Rot. Bonds2

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

(1S,9S)-N-(2-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (PubChem CID 7064300) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is (1S,9S)-N-(2-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.

Molecular Properties

Compound Name(1S,9S)-N-(2-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
PubChem CID7064300
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name(1S,9S)-N-(2-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
SMILESCCc1cccc(C)c1NC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H25N3OS/c1-3-16-7-4-6-14(2)20(16)22-21(26)23-11-15-10-17(13-23)18-8-5-9-19(25)24(18)12-15/h4-9,15,17H,3,10-13H2,1-2H3,(H,22,26)/t15-,17+/m1/s1
InChIKeyAHFFQKDYYDPBCG-WBVHZDCISA-N
XLogP3.54
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.54
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

[(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129098
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-(4-ethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 7064298
methyl 4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]benzoate
CID 3827692
(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
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
(1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 154809287
methyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate
CID 5298947
(1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 154808315
6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 3698056
ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]thiophene-3-carboxylate
CID 6572265

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-N-(2-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The IUPAC name of (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) is (1S,9S)-N-(2-ethyl-6-methylphenyl)-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-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The canonical SMILES for (1S,9S)-N-(2-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is CCc1cccc(C)c1NC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1S,9S)-N-(2-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The InChIKey is AHFFQKDYYDPBCG-WBVHZDCISA-N. The full InChI is InChI=1S/C21H25N3OS/c1-3-16-7-4-6-14(2)20(16)22-21(26)23-11-15-10-17(13-23)18-8-5-9-19(25)24(18)12-15/h4-9,15,17H,3,10-13H2,1-2H3,(H,22,26)/t15-,17+/m1/s1.
What are the key properties of (1S,9S)-N-(2-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
(1S,9S)-N-(2-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide has a molecular weight of 367.52 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-N-(2-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is sourced from PubChem (CID 7064300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).