methyl 4-[[N-(cyclohexylmethyl)-C-methylsulfanylcarbonimidoyl]amino]benzoate

C17H24N2O2S — CID 19855138

IUPACmethyl 4-[[N-(cyclohexylmethyl)-C-methylsulfanylcarbonimidoyl]amino]benzoate
SMILESCOC(=O)c1ccc(N/C(=N/CC2CCCCC2)SC)cc1
InChIInChI=1S/C17H24N2O2S/c1-21-16(20)14-8-10-15(11-9-14)19-17(22-2)18-12-13-6-4-3-5-7-13/h8-11,13H,3-7,12H2,1-2H3,(H,18,19)
InChIKeyYHTOCGHYWOUNND-UHFFFAOYSA-N
MW320.46 g/mol
LogP4.18
Rot. Bonds4

About methyl 4-[[N-(cyclohexylmethyl)-C-methylsulfanylcarbonimidoyl]amino]benzoate

methyl 4-[[N-(cyclohexylmethyl)-C-methylsulfanylcarbonimidoyl]amino]benzoate (PubChem CID 19855138) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is methyl 4-[[N-(cyclohexylmethyl)-C-methylsulfanylcarbonimidoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[N-(cyclohexylmethyl)-C-methylsulfanylcarbonimidoyl]amino]benzoate
PubChem CID19855138
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Namemethyl 4-[[N-(cyclohexylmethyl)-C-methylsulfanylcarbonimidoyl]amino]benzoate
SMILESCOC(=O)c1ccc(N/C(=N/CC2CCCCC2)SC)cc1
InChIInChI=1S/C17H24N2O2S/c1-21-16(20)14-8-10-15(11-9-14)19-17(22-2)18-12-13-6-4-3-5-7-13/h8-11,13H,3-7,12H2,1-2H3,(H,18,19)
InChIKeyYHTOCGHYWOUNND-UHFFFAOYSA-N
XLogP4.18
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-[[N-(cyclohexylmethyl)-C-methylsulfanylcarbonimidoyl]amino]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

methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942635
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
CID 17178384
methyl 4-[[2-[(2-cyclohexyl-2-hydroxyethyl)amino]-2-oxoacetyl]amino]benzoate
CID 56764356
methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178646
methyl 4-[[4-[(4-methylphenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109150498
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
methyl 4-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 7741315
4-acetamido-N-(cyclohexylmethyl)benzamide
CID 2096141
methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
CID 113104639
cyclododecyl 4-acetamidobenzoate
CID 3973983
methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate
CID 109161045

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N-(cyclohexylmethyl)-C-methylsulfanylcarbonimidoyl]amino]benzoate?
The IUPAC name of methyl 4-[[N-(cyclohexylmethyl)-C-methylsulfanylcarbonimidoyl]amino]benzoate (CID 19855138) is methyl 4-[[N-(cyclohexylmethyl)-C-methylsulfanylcarbonimidoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[N-(cyclohexylmethyl)-C-methylsulfanylcarbonimidoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[N-(cyclohexylmethyl)-C-methylsulfanylcarbonimidoyl]amino]benzoate is COC(=O)c1ccc(N/C(=N/CC2CCCCC2)SC)cc1.
What is the InChIKey of methyl 4-[[N-(cyclohexylmethyl)-C-methylsulfanylcarbonimidoyl]amino]benzoate?
The InChIKey is YHTOCGHYWOUNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-21-16(20)14-8-10-15(11-9-14)19-17(22-2)18-12-13-6-4-3-5-7-13/h8-11,13H,3-7,12H2,1-2H3,(H,18,19).
What are the key properties of methyl 4-[[N-(cyclohexylmethyl)-C-methylsulfanylcarbonimidoyl]amino]benzoate?
methyl 4-[[N-(cyclohexylmethyl)-C-methylsulfanylcarbonimidoyl]amino]benzoate has a molecular weight of 320.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N-(cyclohexylmethyl)-C-methylsulfanylcarbonimidoyl]amino]benzoate is sourced from PubChem (CID 19855138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).