methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate

C23H20N2O4S — CID 22777368

IUPACmethyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C23H20N2O4S/c1-28-22(27)17-10-12-19(13-11-17)24-23(30)25-21(26)18-8-5-9-20(14-18)29-15-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H2,24,25,26,30)
InChIKeyKYYXFPCSBRBOJP-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.18
Rot. Bonds6

About methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate

methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate (PubChem CID 22777368) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
PubChem CID22777368
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Namemethyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C23H20N2O4S/c1-28-22(27)17-10-12-19(13-11-17)24-23(30)25-21(26)18-8-5-9-20(14-18)29-15-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H2,24,25,26,30)
InChIKeyKYYXFPCSBRBOJP-UHFFFAOYSA-N
XLogP4.18
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide
CID 22775965
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17316029
3-phenylmethoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779899
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 1258743
N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955179
4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 19631523
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17175711
N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17109659

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate (CID 22777368) is methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is KYYXFPCSBRBOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-28-22(27)17-10-12-19(13-11-17)24-23(30)25-21(26)18-8-5-9-20(14-18)29-15-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H2,24,25,26,30).
What are the key properties of methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate?
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate has a molecular weight of 420.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 22777368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).