2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid

C10H8Br2N2O3S — CID 3259914

IUPAC2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid
SMILESCC(=O)NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C10H8Br2N2O3S/c1-4(15)13-10(18)14-8-6(9(16)17)2-5(11)3-7(8)12/h2-3H,1H3,(H,16,17)(H2,13,14,15,18)
InChIKeyHNPAOSJEJADHOG-UHFFFAOYSA-N
MW396.06 g/mol
LogP2.74
Rot. Bonds2

About 2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid

2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid (PubChem CID 3259914) has the molecular formula C10H8Br2N2O3S and a molecular weight of 396.06 g/mol. Its IUPAC name is 2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid.

Molecular Properties

Compound Name2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid
PubChem CID3259914
Molecular FormulaC10H8Br2N2O3S
Molecular Weight396.06 g/mol
Exact Mass393.86
IUPAC Name2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid
SMILESCC(=O)NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C10H8Br2N2O3S/c1-4(15)13-10(18)14-8-6(9(16)17)2-5(11)3-7(8)12/h2-3H,1H3,(H,16,17)(H2,13,14,15,18)
InChIKeyHNPAOSJEJADHOG-UHFFFAOYSA-N
XLogP2.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.06
LogP ≤ 52.74
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-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3269707
3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 3262482
3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 3271837
3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3271845
3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3271843
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246
3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 63112276
3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610511
3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 63112329
3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63112365
2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5199092
3,5-dibromo-2-[(4-methylbenzoyl)amino]benzoic acid
CID 63111958

Frequently Asked Questions

What is the IUPAC name of 2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid?
The IUPAC name of 2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid (CID 3259914) is 2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid.
What is the SMILES notation for 2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid?
The canonical SMILES for 2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid is CC(=O)NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid?
The InChIKey is HNPAOSJEJADHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2N2O3S/c1-4(15)13-10(18)14-8-6(9(16)17)2-5(11)3-7(8)12/h2-3H,1H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid?
2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid has a molecular weight of 396.06 g/mol, XLogP of 2.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid is sourced from PubChem (CID 3259914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).