methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate

C23H25N3O4S — CID 17175604

IUPACmethyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)c1
InChIInChI=1S/C23H25N3O4S/c1-30-22(29)16-9-7-8-15(14-16)20(27)26-23(31)25-19-13-6-5-12-18(19)21(28)24-17-10-3-2-4-11-17/h5-9,12-14,17H,2-4,10-11H2,1H3,(H,24,28)(H2,25,26,27,31)
InChIKeyMLJFDLKLMHBEEK-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.66
Rot. Bonds5

About methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate

methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate (PubChem CID 17175604) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
PubChem CID17175604
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Namemethyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)c1
InChIInChI=1S/C23H25N3O4S/c1-30-22(29)16-9-7-8-15(14-16)20(27)26-23(31)25-19-13-6-5-12-18(19)21(28)24-17-10-3-2-4-11-17/h5-9,12-14,17H,2-4,10-11H2,1H3,(H,24,28)(H2,25,26,27,31)
InChIKeyMLJFDLKLMHBEEK-UHFFFAOYSA-N
XLogP3.66
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate 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

2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 1226733
2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide
CID 1015644
N-cyclohexyl-2-[(4-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4948989
methyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178227
3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352265
N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4934066
N-cyclohexyl-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948735
methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate
CID 17175619
N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628457
5-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352057
methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate
CID 109056131
methyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate
CID 17178596

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate (CID 17175604) is methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)c1.
What is the InChIKey of methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The InChIKey is MLJFDLKLMHBEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-30-22(29)16-9-7-8-15(14-16)20(27)26-23(31)25-19-13-6-5-12-18(19)21(28)24-17-10-3-2-4-11-17/h5-9,12-14,17H,2-4,10-11H2,1H3,(H,24,28)(H2,25,26,27,31).
What are the key properties of methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate has a molecular weight of 439.54 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17175604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).