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

C9H9BrN2O2S — CID 169357062

IUPAC3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(Br)c1NC(N)=S
InChIInChI=1S/C9H9BrN2O2S/c1-4-2-5(8(13)14)3-6(10)7(4)12-9(11)15/h2-3H,1H3,(H,13,14)(H3,11,12,15)
InChIKeyNWESSQDLDFFTSJ-UHFFFAOYSA-N
MW289.15 g/mol
LogP2.11
Rot. Bonds2

About 3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid

3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid (PubChem CID 169357062) has the molecular formula C9H9BrN2O2S and a molecular weight of 289.15 g/mol. Its IUPAC name is 3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid
PubChem CID169357062
Molecular FormulaC9H9BrN2O2S
Molecular Weight289.15 g/mol
Exact Mass287.96
IUPAC Name3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(Br)c1NC(N)=S
InChIInChI=1S/C9H9BrN2O2S/c1-4-2-5(8(13)14)3-6(10)7(4)12-9(11)15/h2-3H,1H3,(H,13,14)(H3,11,12,15)
InChIKeyNWESSQDLDFFTSJ-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

4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid
CID 169359584
4-[(4-acetyloxy-3,5-dibromobenzoyl)amino]-3-bromo-5-methylbenzoic acid
CID 175057658
3,5-dibromo-4-(methylamino)benzoic acid
CID 170560173
(2,4,6-trimethylphenyl)thiourea
CID 2731118
3,5-dibromo-4-[(3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 91688320
3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid
CID 168537836
(2,6-dibromo-4-sulfamoylphenyl)thiourea
CID 86202105
3-bromo-2-(carbamothioylamino)benzoic acid
CID 169356004
(2,4-dibromo-6-ethylphenyl)thiourea
CID 169356329
4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid
CID 168602736
3-amino-4-bromo-5-methylbenzoic acid
CID 84693225
2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid
CID 169359535

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid?
The IUPAC name of 3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid (CID 169357062) is 3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid.
What is the SMILES notation for 3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid?
The canonical SMILES for 3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(Br)c1NC(N)=S.
What is the InChIKey of 3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid?
The InChIKey is NWESSQDLDFFTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2S/c1-4-2-5(8(13)14)3-6(10)7(4)12-9(11)15/h2-3H,1H3,(H,13,14)(H3,11,12,15).
What are the key properties of 3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid?
3-bromo-4-(carbamothioylamino)-5-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 3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid is sourced from PubChem (CID 169357062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).