3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid

C13H16Br2N2O3S — CID 63958629

IUPAC3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
SMILESCSCC(C)CNC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C13H16Br2N2O3S/c1-7(6-21-2)5-16-13(20)17-11-9(12(18)19)3-8(14)4-10(11)15/h3-4,7H,5-6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyXSXSINRAKSFVBS-UHFFFAOYSA-N
MW440.16 g/mol
LogP4.03
Rot. Bonds6

About 3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid

3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid (PubChem CID 63958629) has the molecular formula C13H16Br2N2O3S and a molecular weight of 440.16 g/mol. Its IUPAC name is 3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
PubChem CID63958629
Molecular FormulaC13H16Br2N2O3S
Molecular Weight440.16 g/mol
Exact Mass437.92
IUPAC Name3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
SMILESCSCC(C)CNC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C13H16Br2N2O3S/c1-7(6-21-2)5-16-13(20)17-11-9(12(18)19)3-8(14)4-10(11)15/h3-4,7H,5-6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyXSXSINRAKSFVBS-UHFFFAOYSA-N
XLogP4.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.16
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dibromo-2-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 63112162
3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 63112153
3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 63112309
3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 55176918
3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63112343
3,5-dibromo-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
CID 106431244
2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid
CID 81080755
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid
CID 63112369
3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 63112216
5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid
CID 63957326
5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
CID 115412279

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid (CID 63958629) is 3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid is CSCC(C)CNC(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid?
The InChIKey is XSXSINRAKSFVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O3S/c1-7(6-21-2)5-16-13(20)17-11-9(12(18)19)3-8(14)4-10(11)15/h3-4,7H,5-6H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid?
3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid has a molecular weight of 440.16 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 63958629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).