2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide

C16H21N3O2S — CID 1226733

IUPAC2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
SMILESCC(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1
InChIInChI=1S/C16H21N3O2S/c1-11(20)17-16(22)19-14-10-6-5-9-13(14)15(21)18-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,18,21)(H2,17,19,20,22)
InChIKeyPURGNTBPZPRXAE-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.58
Rot. Bonds3

About 2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide

2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide (PubChem CID 1226733) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide.

Molecular Properties

Compound Name2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
PubChem CID1226733
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
SMILESCC(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1
InChIInChI=1S/C16H21N3O2S/c1-11(20)17-16(22)19-14-10-6-5-9-13(14)15(21)18-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,18,21)(H2,17,19,20,22)
InChIKeyPURGNTBPZPRXAE-UHFFFAOYSA-N
XLogP2.58
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.58
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

2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide
CID 1015644
methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17175604
N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787541
N-cyclohexyl-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948735
N-cyclohexyl-2-[(4-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4948989
N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628457
4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 28587900
N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4934066
methyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178227
2-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexylbenzamide
CID 92660383
N-cyclopentyl-2-[(2-methylsulfanylacetyl)amino]benzamide
CID 26084225
N-cycloheptyl-2-(propan-2-ylamino)benzamide
CID 63107657

Frequently Asked Questions

What is the IUPAC name of 2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide?
The IUPAC name of 2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide (CID 1226733) is 2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide.
What is the SMILES notation for 2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide?
The canonical SMILES for 2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide is CC(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide?
The InChIKey is PURGNTBPZPRXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11(20)17-16(22)19-14-10-6-5-9-13(14)15(21)18-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,18,21)(H2,17,19,20,22).
What are the key properties of 2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide?
2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide has a molecular weight of 319.43 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide is sourced from PubChem (CID 1226733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).