4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid

C9H9BrN2O2S — CID 169359584

IUPAC4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid
SMILESCc1cc(Br)c(NC(N)=S)cc1C(=O)O
InChIInChI=1S/C9H9BrN2O2S/c1-4-2-6(10)7(12-9(11)15)3-5(4)8(13)14/h2-3H,1H3,(H,13,14)(H3,11,12,15)
InChIKeyBHQFOGTZTGDCSZ-UHFFFAOYSA-N
MW289.15 g/mol
LogP2.11
Rot. Bonds2

About 4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid

4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid (PubChem CID 169359584) has the molecular formula C9H9BrN2O2S and a molecular weight of 289.15 g/mol. Its IUPAC name is 4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid
PubChem CID169359584
Molecular FormulaC9H9BrN2O2S
Molecular Weight289.15 g/mol
Exact Mass287.96
IUPAC Name4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid
SMILESCc1cc(Br)c(NC(N)=S)cc1C(=O)O
InChIInChI=1S/C9H9BrN2O2S/c1-4-2-6(10)7(12-9(11)15)3-5(4)8(13)14/h2-3H,1H3,(H,13,14)(H3,11,12,15)
InChIKeyBHQFOGTZTGDCSZ-UHFFFAOYSA-N
XLogP2.11
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 52.11
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

2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid
CID 169359535
3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid
CID 169357062
4-bromo-2,5-dimethylbenzoic acid;ethane
CID 143667305
(5-acetyl-2-bromophenyl)thiourea
CID 169359829
4-carbamoyl-2,5-dimethylbenzoic acid
CID 165441285
(2-bromo-5-methylphenyl)thiourea
CID 82757187
3-bromo-2-(carbamothioylamino)benzoic acid
CID 169356004
(2,5-dibromo-4-nitrophenyl)thiourea
CID 87096125
4-bromo-5-methoxy-2-methylbenzamide
CID 168987253
(2-benzoyl-4-bromophenyl)thiourea
CID 169360025
2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 127019234
CID 162313209
CID 162313209

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid?
The IUPAC name of 4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid (CID 169359584) is 4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid.
What is the SMILES notation for 4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid?
The canonical SMILES for 4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid is Cc1cc(Br)c(NC(N)=S)cc1C(=O)O.
What is the InChIKey of 4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid?
The InChIKey is BHQFOGTZTGDCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2S/c1-4-2-6(10)7(12-9(11)15)3-5(4)8(13)14/h2-3H,1H3,(H,13,14)(H3,11,12,15).
What are the key properties of 4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid?
4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid has a molecular weight of 289.15 g/mol, XLogP of 2.11, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid is sourced from PubChem (CID 169359584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).