N-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide

C21H32N2O2S — CID 4934068

IUPACN-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)N(C)C2CCCCC2)cc1
InChIInChI=1S/C21H32N2O2S/c1-3-4-5-9-16-25-19-14-12-17(13-15-19)20(24)22-21(26)23(2)18-10-7-6-8-11-18/h12-15,18H,3-11,16H2,1-2H3,(H,22,24,26)
InChIKeyXVVLPZQTICIDKW-UHFFFAOYSA-N
MW376.57 g/mol
LogP4.92
Rot. Bonds8

About N-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide

N-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide (PubChem CID 4934068) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is N-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide
PubChem CID4934068
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC NameN-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)N(C)C2CCCCC2)cc1
InChIInChI=1S/C21H32N2O2S/c1-3-4-5-9-16-25-19-14-12-17(13-15-19)20(24)22-21(26)23(2)18-10-7-6-8-11-18/h12-15,18H,3-11,16H2,1-2H3,(H,22,24,26)
InChIKeyXVVLPZQTICIDKW-UHFFFAOYSA-N
XLogP4.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexyl-N-methyl-4-pentoxybenzamide
CID 112760417
N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide
CID 4935816
N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 43878562
N-cyclohexyl-2-(4-hexoxyanilino)-N-methylacetamide
CID 54821088
N-(azepane-1-carbothioyl)-4-heptoxybenzamide
CID 4950908
4-butoxy-N-cyclobutylbenzamide
CID 71449411
4-heptoxy-N-methylbenzamide
CID 3291691
N-(ethylcarbamothioyl)-4-hexoxybenzamide
CID 4934176
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide
CID 4923278
cyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4935904
cyclohexyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4934173

Frequently Asked Questions

What is the IUPAC name of N-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of N-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide (CID 4934068) is N-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for N-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for N-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)N(C)C2CCCCC2)cc1.
What is the InChIKey of N-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide?
The InChIKey is XVVLPZQTICIDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-3-4-5-9-16-25-19-14-12-17(13-15-19)20(24)22-21(26)23(2)18-10-7-6-8-11-18/h12-15,18H,3-11,16H2,1-2H3,(H,22,24,26).
What are the key properties of N-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide?
N-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide has a molecular weight of 376.57 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 4934068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).