4-methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid

C23H20N2O4S — CID 1304219

IUPAC4-methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C23H20N2O4S/c1-15-7-10-18(22(27)28)13-20(15)24-23(30)25-21(26)17-11-8-16(9-12-17)14-29-19-5-3-2-4-6-19/h2-13H,14H2,1H3,(H,27,28)(H2,24,25,26,30)
InChIKeyNRIZWODFSQNDOD-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.40
Rot. Bonds6

About 4-methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid

4-methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid (PubChem CID 1304219) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
PubChem CID1304219
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name4-methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C23H20N2O4S/c1-15-7-10-18(22(27)28)13-20(15)24-23(30)25-21(26)17-11-8-16(9-12-17)14-29-19-5-3-2-4-6-19/h2-13H,14H2,1H3,(H,27,28)(H2,24,25,26,30)
InChIKeyNRIZWODFSQNDOD-UHFFFAOYSA-N
XLogP4.40
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
CID 934228
3-[[[3-(4-Ethoxyphenyl)-4-oxoquinazolin-2-yl]amino]carbamothioylamino]benzoic acid
CID 145992870
3-[3-(3-Furan-2-yl-acryloyl)-thioureido]-benzoic acid
CID 845479
3-(3-(4-(Phenoxymethyl)phenyl)ureido)benzoic acid
CID 2812103
Methyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 3462293
N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 1348809
3-methoxy-N-[[(2-oxo-1-benzopyran-6-yl)amino]-sulfanylidenemethyl]benzamide
CID 2005948
4-methoxy-N-((2-oxo-2H-chromen-6-yl)carbamothioyl)benzamide
CID 2012106
3-ethoxy-N-(phenylcarbamothioyl)benzamide
CID 883514
3-({[(3-Methoxynaphthalen-2-yl)carbonyl]carbamothioyl}amino)-2-methylbenzoic acid
CID 2028855
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
4-Chloro-3-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
CID 1304399

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid (CID 1304219) is 4-methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(COc2ccccc2)cc1.
What is the InChIKey of 4-methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid?
The InChIKey is NRIZWODFSQNDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-15-7-10-18(22(27)28)13-20(15)24-23(30)25-21(26)17-11-8-16(9-12-17)14-29-19-5-3-2-4-6-19/h2-13H,14H2,1H3,(H,27,28)(H2,24,25,26,30).
What are the key properties of 4-methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid?
4-methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid has a molecular weight of 420.49 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 1304219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).