2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid

C23H20N2O4S — CID 3905545

IUPAC2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCc1c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cccc1C(=O)O
InChIInChI=1S/C23H20N2O4S/c1-15-19(22(27)28)8-5-9-20(15)24-23(30)25-21(26)17-10-12-18(13-11-17)29-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,27,28)(H2,24,25,26,30)
InChIKeyBQSKFXUBUSFLBA-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.40
Rot. Bonds6

About 2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid

2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 3905545) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID3905545
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCc1c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cccc1C(=O)O
InChIInChI=1S/C23H20N2O4S/c1-15-19(22(27)28)8-5-9-20(15)24-23(30)25-21(26)17-10-12-18(13-11-17)29-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,27,28)(H2,24,25,26,30)
InChIKeyBQSKFXUBUSFLBA-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

3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507405
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 22775730
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 22777618
N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide
CID 22775968
N,2-dimethyl-3-[(4-phenylmethoxybenzoyl)amino]benzamide
CID 46434092
2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 833963
3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507526
4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 19631523
4-phenylmethoxy-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 3896580
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956849
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 4953056

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid (CID 3905545) is 2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid is Cc1c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is BQSKFXUBUSFLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-15-19(22(27)28)8-5-9-20(15)24-23(30)25-21(26)17-10-12-18(13-11-17)29-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,27,28)(H2,24,25,26,30).
What are the key properties of 2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid?
2-methyl-3-[(4-phenylmethoxybenzoyl)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 2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 3905545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).