4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide

C21H31N3O3S — CID 17205331

IUPAC4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccc(NC(=S)NC(=O)CCC2CCCCC2)cc1
InChIInChI=1S/C21H31N3O3S/c1-27-15-5-14-22-20(26)17-9-11-18(12-10-17)23-21(28)24-19(25)13-8-16-6-3-2-4-7-16/h9-12,16H,2-8,13-15H2,1H3,(H,22,26)(H2,23,24,25,28)
InChIKeyGJCYKIVFTNKOBD-UHFFFAOYSA-N
MW405.56 g/mol
LogP3.63
Rot. Bonds9

About 4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide

4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide (PubChem CID 17205331) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide
PubChem CID17205331
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccc(NC(=S)NC(=O)CCC2CCCCC2)cc1
InChIInChI=1S/C21H31N3O3S/c1-27-15-5-14-22-20(26)17-9-11-18(12-10-17)23-21(28)24-19(25)13-8-16-6-3-2-4-7-16/h9-12,16H,2-8,13-15H2,1H3,(H,22,26)(H2,23,24,25,28)
InChIKeyGJCYKIVFTNKOBD-UHFFFAOYSA-N
XLogP3.63
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-cyclopentylacetyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 54786631
4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide
CID 17235258
N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide
CID 54791193
N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide
CID 17188061
3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168099
3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
CID 4934258
3-cyclohexyl-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]propanamide
CID 4940830
N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide
CID 4934825
N,N'-bis[4-(3-methoxypropylcarbamoyl)phenyl]pentanediamide
CID 17205407
3-cyclohexyl-N-[4-(3-methoxypropylsulfamoyl)phenyl]propanamide
CID 5031253
3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide
CID 4958065
3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17205323

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide?
The IUPAC name of 4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide (CID 17205331) is 4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1ccc(NC(=S)NC(=O)CCC2CCCCC2)cc1.
What is the InChIKey of 4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide?
The InChIKey is GJCYKIVFTNKOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-27-15-5-14-22-20(26)17-9-11-18(12-10-17)23-21(28)24-19(25)13-8-16-6-3-2-4-7-16/h9-12,16H,2-8,13-15H2,1H3,(H,22,26)(H2,23,24,25,28).
What are the key properties of 4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide?
4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide has a molecular weight of 405.56 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 17205331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).