3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid

C16H12Br2N2O3S — CID 3262482

IUPAC3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1cccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)O)c1
InChIInChI=1S/C16H12Br2N2O3S/c1-8-3-2-4-9(5-8)14(21)20-16(24)19-13-11(15(22)23)6-10(17)7-12(13)18/h2-7H,1H3,(H,22,23)(H2,19,20,21,24)
InChIKeySXOLDGFLCGFGAC-UHFFFAOYSA-N
MW472.16 g/mol
LogP4.35
Rot. Bonds3

About 3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid

3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 3262482) has the molecular formula C16H12Br2N2O3S and a molecular weight of 472.16 g/mol. Its IUPAC name is 3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID3262482
Molecular FormulaC16H12Br2N2O3S
Molecular Weight472.16 g/mol
Exact Mass469.89
IUPAC Name3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1cccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)O)c1
InChIInChI=1S/C16H12Br2N2O3S/c1-8-3-2-4-9(5-8)14(21)20-16(24)19-13-11(15(22)23)6-10(17)7-12(13)18/h2-7H,1H3,(H,22,23)(H2,19,20,21,24)
InChIKeySXOLDGFLCGFGAC-UHFFFAOYSA-N
XLogP4.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.16
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-4-[(3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 91688320
3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3269707
3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3271843
2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid
CID 3259914
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide
CID 2279651
3,5-dibromo-2-[(4-methylbenzoyl)amino]benzoic acid
CID 63111958
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 3556307
(E)-3-[4-bromo-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 91688633
3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 4510688
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4513781
3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 3271837

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid (CID 3262482) is 3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid is Cc1cccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)O)c1.
What is the InChIKey of 3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is SXOLDGFLCGFGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2N2O3S/c1-8-3-2-4-9(5-8)14(21)20-16(24)19-13-11(15(22)23)6-10(17)7-12(13)18/h2-7H,1H3,(H,22,23)(H2,19,20,21,24).
What are the key properties of 3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid?
3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 472.16 g/mol, XLogP of 4.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 3262482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).