4-amino-3-(methylcarbamothioylamino)benzoic acid

C9H11N3O2S — CID 141327884

IUPAC4-amino-3-(methylcarbamothioylamino)benzoic acid
SMILESCNC(=S)Nc1cc(C(=O)O)ccc1N
InChIInChI=1S/C9H11N3O2S/c1-11-9(15)12-7-4-5(8(13)14)2-3-6(7)10/h2-4H,10H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyHHZRHSLFEOPCRA-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.88
Rot. Bonds2

About 4-amino-3-(methylcarbamothioylamino)benzoic acid

4-amino-3-(methylcarbamothioylamino)benzoic acid (PubChem CID 141327884) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 4-amino-3-(methylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(methylcarbamothioylamino)benzoic acid
PubChem CID141327884
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name4-amino-3-(methylcarbamothioylamino)benzoic acid
SMILESCNC(=S)Nc1cc(C(=O)O)ccc1N
InChIInChI=1S/C9H11N3O2S/c1-11-9(15)12-7-4-5(8(13)14)2-3-6(7)10/h2-4H,10H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyHHZRHSLFEOPCRA-UHFFFAOYSA-N
XLogP0.88
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
CID 114167709
ethane;4-(methylcarbamothioylamino)benzoic acid
CID 143850051
methyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate
CID 3036972
4-amino-3-(2-methylbutan-2-ylamino)benzoic acid
CID 82791345
4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid
CID 129105915
methyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate
CID 11210899
4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid
CID 91687022
4-amino-3-(2-tert-butylanilino)benzoic acid
CID 82777051
4-tert-butyl-3-(carbamothioylamino)benzoic acid
CID 169358028
5-chloro-2-(methylcarbamothioylamino)benzoic acid
CID 91687135
3,4-diacetamidobenzoic acid
CID 2735923
4-amino-3-(2-bromo-5-methylanilino)benzoic acid
CID 82796286

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(methylcarbamothioylamino)benzoic acid?
The IUPAC name of 4-amino-3-(methylcarbamothioylamino)benzoic acid (CID 141327884) is 4-amino-3-(methylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 4-amino-3-(methylcarbamothioylamino)benzoic acid?
The canonical SMILES for 4-amino-3-(methylcarbamothioylamino)benzoic acid is CNC(=S)Nc1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-(methylcarbamothioylamino)benzoic acid?
The InChIKey is HHZRHSLFEOPCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-11-9(15)12-7-4-5(8(13)14)2-3-6(7)10/h2-4H,10H2,1H3,(H,13,14)(H2,11,12,15).
What are the key properties of 4-amino-3-(methylcarbamothioylamino)benzoic acid?
4-amino-3-(methylcarbamothioylamino)benzoic acid has a molecular weight of 225.27 g/mol, XLogP of 0.88, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(methylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 141327884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).