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

C22H27N3OS — CID 4651826

IUPACN-(2,6-diethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
SMILESCCc1cccc(CC)c1NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H27N3OS/c1-3-16-7-5-8-17(4-2)21(16)23-22(27)24-12-15-11-18(14-24)19-9-6-10-20(26)25(19)13-15/h5-10,15,18H,3-4,11-14H2,1-2H3,(H,23,27)
InChIKeyVUQZOWHNVAUKOW-UHFFFAOYSA-N
MW381.55 g/mol
LogP3.79
Rot. Bonds3

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

N-(2,6-diethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (PubChem CID 4651826) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
PubChem CID4651826
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC NameN-(2,6-diethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
SMILESCCc1cccc(CC)c1NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H27N3OS/c1-3-16-7-5-8-17(4-2)21(16)23-22(27)24-12-15-11-18(14-24)19-9-6-10-20(26)25(19)13-15/h5-10,15,18H,3-4,11-14H2,1-2H3,(H,23,27)
InChIKeyVUQZOWHNVAUKOW-UHFFFAOYSA-N
XLogP3.79
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,6-diethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The IUPAC name of N-(2,6-diethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (CID 4651826) is N-(2,6-diethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The canonical SMILES for N-(2,6-diethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is CCc1cccc(CC)c1NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2.
What is the InChIKey of N-(2,6-diethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The InChIKey is VUQZOWHNVAUKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-3-16-7-5-8-17(4-2)21(16)23-22(27)24-12-15-11-18(14-24)19-9-6-10-20(26)25(19)13-15/h5-10,15,18H,3-4,11-14H2,1-2H3,(H,23,27).
What are the key properties of N-(2,6-diethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
N-(2,6-diethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide has a molecular weight of 381.55 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is sourced from PubChem (CID 4651826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).