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

C20H23N3OS — CID 154808315

IUPAC(1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
SMILESCC(NC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccccc1
InChIInChI=1S/C20H23N3OS/c1-14(16-6-3-2-4-7-16)21-20(25)22-11-15-10-17(13-22)18-8-5-9-19(24)23(18)12-15/h2-9,14-15,17H,10-13H2,1H3,(H,21,25)/t14?,15-,17+/m1/s1
InChIKeyZEPQNJVMALSOEX-LBVBGPOBSA-N
MW353.49 g/mol
LogP2.90
Rot. Bonds2

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

(1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (PubChem CID 154808315) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is (1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.

Molecular Properties

Compound Name(1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
PubChem CID154808315
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name(1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
SMILESCC(NC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccccc1
InChIInChI=1S/C20H23N3OS/c1-14(16-6-3-2-4-7-16)21-20(25)22-11-15-10-17(13-22)18-8-5-9-19(24)23(18)12-15/h2-9,14-15,17H,10-13H2,1H3,(H,21,25)/t14?,15-,17+/m1/s1
InChIKeyZEPQNJVMALSOEX-LBVBGPOBSA-N
XLogP2.90
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.90
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

(1S,9S)-6-oxo-N-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 765006
N-[1-(1-adamantyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 3992645
N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 45370203
N-di(propan-2-yloxy)phosphoryl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 56697873
11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3466487
(2S)-2-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-2-phenylacetic acid
CID 98894268
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
(1S,9R)-11-[(2S)-2-aminopropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667831
methyl (2S)-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]-2-phenylacetate
CID 171153870
methyl (2R)-2-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-2-phenylacetate
CID 98470262
dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate
CID 154808306
(1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 40516348

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The IUPAC name of (1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (CID 154808315) is (1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.
What is the SMILES notation for (1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The canonical SMILES for (1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is CC(NC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccccc1.
What is the InChIKey of (1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The InChIKey is ZEPQNJVMALSOEX-LBVBGPOBSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-14(16-6-3-2-4-7-16)21-20(25)22-11-15-10-17(13-22)18-8-5-9-19(24)23(18)12-15/h2-9,14-15,17H,10-13H2,1H3,(H,21,25)/t14?,15-,17+/m1/s1.
What are the key properties of (1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
(1S,9S)-6-oxo-N-(1-phenylethyl)-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 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is sourced from PubChem (CID 154808315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).