4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide

C16H21N3O2S — CID 28587900

IUPAC4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
SMILESCC(=O)NC(=S)Nc1ccc(C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C16H21N3O2S/c1-11(20)17-16(22)19-14-9-7-12(8-10-14)15(21)18-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H,18,21)(H2,17,19,20,22)
InChIKeyKDXYEVGSOSXMGT-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.58
Rot. Bonds3

About 4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide

4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide (PubChem CID 28587900) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide.

Molecular Properties

Compound Name4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
PubChem CID28587900
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
SMILESCC(=O)NC(=S)Nc1ccc(C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C16H21N3O2S/c1-11(20)17-16(22)19-14-9-7-12(8-10-14)15(21)18-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H,18,21)(H2,17,19,20,22)
InChIKeyKDXYEVGSOSXMGT-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

4-acetamido-N-cyclooctylbenzamide
CID 2990044
N-cyclohexyl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
CID 54786593
3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28587912
N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 43878562
4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide
CID 8624627
N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28587947
N-cyclohexyl-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 28587889
N-cycloheptyl-4-(methylamino)benzamide
CID 62165627
2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 1226733
N-cyclooctyl-4-(2-methylpropanoylamino)benzamide
CID 3901295
N-cyclohexyl-4-(propanoylamino)benzamide
CID 977209
N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 28587927

Frequently Asked Questions

What is the IUPAC name of 4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide?
The IUPAC name of 4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide (CID 28587900) is 4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide.
What is the SMILES notation for 4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide?
The canonical SMILES for 4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide is CC(=O)NC(=S)Nc1ccc(C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide?
The InChIKey is KDXYEVGSOSXMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11(20)17-16(22)19-14-9-7-12(8-10-14)15(21)18-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H,18,21)(H2,17,19,20,22).
What are the key properties of 4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide?
4-(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 4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide is sourced from PubChem (CID 28587900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).