3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid

C17H15BrN2O4S — CID 22777929

IUPAC3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H15BrN2O4S/c1-9-6-11(18)8-13(14(9)24-2)15(21)20-17(25)19-12-5-3-4-10(7-12)16(22)23/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,25)
InChIKeyQOVUXZLTIQMCMN-UHFFFAOYSA-N
MW423.29 g/mol
LogP3.59
Rot. Bonds4

About 3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid

3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 22777929) has the molecular formula C17H15BrN2O4S and a molecular weight of 423.29 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID22777929
Molecular FormulaC17H15BrN2O4S
Molecular Weight423.29 g/mol
Exact Mass421.99
IUPAC Name3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H15BrN2O4S/c1-9-6-11(18)8-13(14(9)24-2)15(21)20-17(25)19-12-5-3-4-10(7-12)16(22)23/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,25)
InChIKeyQOVUXZLTIQMCMN-UHFFFAOYSA-N
XLogP3.59
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 53.59
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

5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22776187
3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 1326744
dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 17113848
5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 22778038
5-bromo-N-(3-bromophenyl)-2-methoxy-3-methylbenzamide
CID 3979736
3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4504881
methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate
CID 22780655
4-[(5-bromo-2-methoxy-3-methylbenzoyl)amino]benzoic acid
CID 28674729
3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide
CID 21171924
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
4-[(5-bromo-2-methoxy-3-methylbenzoyl)amino]-3-methylbenzoic acid
CID 28674733
3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 802596

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid (CID 22777929) is 3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid is COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is QOVUXZLTIQMCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4S/c1-9-6-11(18)8-13(14(9)24-2)15(21)20-17(25)19-12-5-3-4-10(7-12)16(22)23/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,25).
What are the key properties of 3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid?
3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 423.29 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 22777929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).