3-bromo-2-(carbamothioylamino)benzoic acid

C8H7BrN2O2S — CID 169356004

IUPAC3-bromo-2-(carbamothioylamino)benzoic acid
SMILESNC(=S)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C8H7BrN2O2S/c9-5-3-1-2-4(7(12)13)6(5)11-8(10)14/h1-3H,(H,12,13)(H3,10,11,14)
InChIKeyWFTVFLZNEQTVDE-UHFFFAOYSA-N
MW275.13 g/mol
LogP1.80
Rot. Bonds2

About 3-bromo-2-(carbamothioylamino)benzoic acid

3-bromo-2-(carbamothioylamino)benzoic acid (PubChem CID 169356004) has the molecular formula C8H7BrN2O2S and a molecular weight of 275.13 g/mol. Its IUPAC name is 3-bromo-2-(carbamothioylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(carbamothioylamino)benzoic acid
PubChem CID169356004
Molecular FormulaC8H7BrN2O2S
Molecular Weight275.13 g/mol
Exact Mass273.94
IUPAC Name3-bromo-2-(carbamothioylamino)benzoic acid
SMILESNC(=S)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C8H7BrN2O2S/c9-5-3-1-2-4(7(12)13)6(5)11-8(10)14/h1-3H,(H,12,13)(H3,10,11,14)
InChIKeyWFTVFLZNEQTVDE-UHFFFAOYSA-N
XLogP1.80
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid
CID 63112551
3-bromo-2-[(2-phenylacetyl)amino]benzoic acid
CID 63112938
3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388639
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid
CID 63113236
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid
CID 115459835
3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid
CID 63112961
3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid
CID 63112917
3-bromo-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 63112944
3-bromo-2-[(4-chlorophenyl)carbamoylamino]benzoic acid
CID 63112769
3-bromo-2-[(2,5-dihydroxybenzoyl)amino]benzoic acid
CID 107721654
3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid
CID 114032490
3-bromo-2-[(4-fluorophenyl)carbamoylamino]benzoic acid
CID 63112803

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(carbamothioylamino)benzoic acid?
The IUPAC name of 3-bromo-2-(carbamothioylamino)benzoic acid (CID 169356004) is 3-bromo-2-(carbamothioylamino)benzoic acid.
What is the SMILES notation for 3-bromo-2-(carbamothioylamino)benzoic acid?
The canonical SMILES for 3-bromo-2-(carbamothioylamino)benzoic acid is NC(=S)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-(carbamothioylamino)benzoic acid?
The InChIKey is WFTVFLZNEQTVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O2S/c9-5-3-1-2-4(7(12)13)6(5)11-8(10)14/h1-3H,(H,12,13)(H3,10,11,14).
What are the key properties of 3-bromo-2-(carbamothioylamino)benzoic acid?
3-bromo-2-(carbamothioylamino)benzoic acid has a molecular weight of 275.13 g/mol, XLogP of 1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(carbamothioylamino)benzoic acid is sourced from PubChem (CID 169356004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).