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

C16H13BrN2O4S — CID 1326744

IUPAC3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H13BrN2O4S/c1-23-13-6-5-10(17)8-12(13)14(20)19-16(24)18-11-4-2-3-9(7-11)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,24)
InChIKeyRDLQNEYHFDLVPH-UHFFFAOYSA-N
MW409.26 g/mol
LogP3.28
Rot. Bonds4

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

3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 1326744) has the molecular formula C16H13BrN2O4S and a molecular weight of 409.26 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID1326744
Molecular FormulaC16H13BrN2O4S
Molecular Weight409.26 g/mol
Exact Mass407.98
IUPAC Name3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H13BrN2O4S/c1-23-13-6-5-10(17)8-12(13)14(20)19-16(24)18-11-4-2-3-9(7-11)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,24)
InChIKeyRDLQNEYHFDLVPH-UHFFFAOYSA-N
XLogP3.28
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 53.28
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-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17232156
5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17230990
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546
N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17235775
3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4504881
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 22777929
5-bromo-2-methoxy-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235901
4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687751
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 1338406
5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 26161049

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid (CID 1326744) is 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid is COc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is RDLQNEYHFDLVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4S/c1-23-13-6-5-10(17)8-12(13)14(20)19-16(24)18-11-4-2-3-9(7-11)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,24).
What are the key properties of 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid?
3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 409.26 g/mol, XLogP of 3.28, 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-methoxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 1326744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).