3-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylbenzoic acid

C19H20N2O4S — CID 4507708

IUPAC3-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylbenzoic acid
SMILESCc1ccc(OCC(=O)NC(=S)Nc2cccc(C(=O)O)c2C)cc1C
InChIInChI=1S/C19H20N2O4S/c1-11-7-8-14(9-12(11)2)25-10-17(22)21-19(26)20-16-6-4-5-15(13(16)3)18(23)24/h4-9H,10H2,1-3H3,(H,23,24)(H2,20,21,22,26)
InChIKeySPZHFXCFOWRNMK-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.20
Rot. Bonds5

About 3-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylbenzoic acid

3-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylbenzoic acid (PubChem CID 4507708) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylbenzoic acid
PubChem CID4507708
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name3-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylbenzoic acid
SMILESCc1ccc(OCC(=O)NC(=S)Nc2cccc(C(=O)O)c2C)cc1C
InChIInChI=1S/C19H20N2O4S/c1-11-7-8-14(9-12(11)2)25-10-17(22)21-19(26)20-16-6-4-5-15(13(16)3)18(23)24/h4-9H,10H2,1-3H3,(H,23,24)(H2,20,21,22,26)
InChIKeySPZHFXCFOWRNMK-UHFFFAOYSA-N
XLogP3.20
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.20
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-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid
CID 40910613
2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4507063
N-(3-acetamido-2-methylphenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 134019332
N-[(3-chloro-2-methylphenyl)carbamothioyl]-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 19188150
N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide
CID 3644357
N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1016495
3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507405
N-[(3,4-dimethylphenyl)carbamothioyl]-2-(3-methoxyphenoxy)acetamide
CID 3877671
3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid
CID 4507253
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 884841
methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 1344218
2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3905545

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylbenzoic acid (CID 4507708) is 3-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylbenzoic acid is Cc1ccc(OCC(=O)NC(=S)Nc2cccc(C(=O)O)c2C)cc1C.
What is the InChIKey of 3-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylbenzoic acid?
The InChIKey is SPZHFXCFOWRNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-11-7-8-14(9-12(11)2)25-10-17(22)21-19(26)20-16-6-4-5-15(13(16)3)18(23)24/h4-9H,10H2,1-3H3,(H,23,24)(H2,20,21,22,26).
What are the key properties of 3-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylbenzoic acid?
3-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylbenzoic acid has a molecular weight of 372.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylbenzoic acid is sourced from PubChem (CID 4507708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).