N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide

C19H27N3O2S — CID 28639674

IUPACN-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide
SMILESCC(C)(C)NC(=O)c1cccc(NC(=S)NC(=O)C2CCCCC2)c1
InChIInChI=1S/C19H27N3O2S/c1-19(2,3)22-17(24)14-10-7-11-15(12-14)20-18(25)21-16(23)13-8-5-4-6-9-13/h7,10-13H,4-6,8-9H2,1-3H3,(H,22,24)(H2,20,21,23,25)
InChIKeyPBXHRRCFOTUPSD-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.61
Rot. Bonds3

About N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide

N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide (PubChem CID 28639674) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide
PubChem CID28639674
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC NameN-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide
SMILESCC(C)(C)NC(=O)c1cccc(NC(=S)NC(=O)C2CCCCC2)c1
InChIInChI=1S/C19H27N3O2S/c1-19(2,3)22-17(24)14-10-7-11-15(12-14)20-18(25)21-16(23)13-8-5-4-6-9-13/h7,10-13H,4-6,8-9H2,1-3H3,(H,22,24)(H2,20,21,23,25)
InChIKeyPBXHRRCFOTUPSD-UHFFFAOYSA-N
XLogP3.61
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 28639774
N-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide
CID 28639697
3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197683
N-[(3-acetylphenyl)carbamothioyl]cyclopropanecarboxamide
CID 916714
3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide
CID 17230908
N-[3-(tert-butylcarbamoyl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119283628
N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 28639659
N-tert-butyl-3-[[2-(cyclohexylamino)acetyl]amino]benzamide
CID 54816609
3-(cyclohexanecarbonylamino)-N-methoxybenzamide
CID 38039849
N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17187694
N-[3-(tert-butylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 119283635
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 28639773

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide?
The IUPAC name of N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide (CID 28639674) is N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide.
What is the SMILES notation for N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide?
The canonical SMILES for N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide is CC(C)(C)NC(=O)c1cccc(NC(=S)NC(=O)C2CCCCC2)c1.
What is the InChIKey of N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide?
The InChIKey is PBXHRRCFOTUPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-19(2,3)22-17(24)14-10-7-11-15(12-14)20-18(25)21-16(23)13-8-5-4-6-9-13/h7,10-13H,4-6,8-9H2,1-3H3,(H,22,24)(H2,20,21,23,25).
What are the key properties of N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide?
N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide has a molecular weight of 361.51 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide is sourced from PubChem (CID 28639674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).