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

C24H33N3OS — CID 3992645

IUPACN-[1-(1-adamantyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
SMILESCC(NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33N3OS/c1-15(24-9-16-5-17(10-24)7-18(6-16)11-24)25-23(29)26-12-19-8-20(14-26)21-3-2-4-22(28)27(21)13-19/h2-4,15-20H,5-14H2,1H3,(H,25,29)
InChIKeyOLXMHVOXBOBXHO-UHFFFAOYSA-N
MW411.62 g/mol
LogP3.75
Rot. Bonds2

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

N-[1-(1-adamantyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (PubChem CID 3992645) has the molecular formula C24H33N3OS and a molecular weight of 411.62 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
PubChem CID3992645
Molecular FormulaC24H33N3OS
Molecular Weight411.62 g/mol
Exact Mass411.23
IUPAC NameN-[1-(1-adamantyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
SMILESCC(NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33N3OS/c1-15(24-9-16-5-17(10-24)7-18(6-16)11-24)25-23(29)26-12-19-8-20(14-26)21-3-2-4-22(28)27(21)13-19/h2-4,15-20H,5-14H2,1H3,(H,25,29)
InChIKeyOLXMHVOXBOBXHO-UHFFFAOYSA-N
XLogP3.75
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.62
LogP ≤ 53.75
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-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 154808315
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
(1S,9S)-6-oxo-N-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 765006
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 72735124
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
(1S,9S)-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 124775453
(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

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (CID 3992645) is N-[1-(1-adamantyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is CC(NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The InChIKey is OLXMHVOXBOBXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3OS/c1-15(24-9-16-5-17(10-24)7-18(6-16)11-24)25-23(29)26-12-19-8-20(14-26)21-3-2-4-22(28)27(21)13-19/h2-4,15-20H,5-14H2,1H3,(H,25,29).
What are the key properties of N-[1-(1-adamantyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
N-[1-(1-adamantyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide has a molecular weight of 411.62 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is sourced from PubChem (CID 3992645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).