2-[5-amino-2-(carbamothioylamino)phenyl]acetic acid

C9H11N3O2S — CID 91875473

IUPAC2-[5-amino-2-(carbamothioylamino)phenyl]acetic acid
SMILESNC(=S)Nc1ccc(N)cc1CC(=O)O
InChIInChI=1S/C9H11N3O2S/c10-6-1-2-7(12-9(11)15)5(3-6)4-8(13)14/h1-3H,4,10H2,(H,13,14)(H3,11,12,15)
InChIKeyJDNLGCRQTXVBQL-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.55
Rot. Bonds3

About 2-[5-amino-2-(carbamothioylamino)phenyl]acetic acid

2-[5-amino-2-(carbamothioylamino)phenyl]acetic acid (PubChem CID 91875473) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-[5-amino-2-(carbamothioylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-2-(carbamothioylamino)phenyl]acetic acid
PubChem CID91875473
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name2-[5-amino-2-(carbamothioylamino)phenyl]acetic acid
SMILESNC(=S)Nc1ccc(N)cc1CC(=O)O
InChIInChI=1S/C9H11N3O2S/c10-6-1-2-7(12-9(11)15)5(3-6)4-8(13)14/h1-3H,4,10H2,(H,13,14)(H3,11,12,15)
InChIKeyJDNLGCRQTXVBQL-UHFFFAOYSA-N
XLogP0.55
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.55
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

2-(2,3,5-triaminophenyl)acetic acid
CID 66873284
4-(carbamothioylamino)-3-methoxybenzoic acid
CID 91875438
[2-(carbamothioylamino)phenyl]thiourea
CID 21412484
(E)-3-(5-amino-2-hydrazinylphenyl)prop-2-enoic acid
CID 131243508
(5-acetyl-2-hydroxyphenyl)thiourea
CID 169357208
2-[5-amino-2-(aminomethyl)anilino]acetic acid
CID 174506358
(2-chloro-4-fluorophenyl)thiourea
CID 28888219
N-(4-amino-2-methoxyphenyl)nonanamide
CID 65447968
5-amino-2-[(2-methoxy-2-methylpropyl)amino]benzamide
CID 104765046
5-amino-2-(2-ethylanilino)benzamide
CID 61306914
(2-benzoyl-4-bromophenyl)thiourea
CID 169360025
2-[(5-amino-2-methoxyphenyl)methylamino]benzamide
CID 61015082

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-(carbamothioylamino)phenyl]acetic acid?
The IUPAC name of 2-[5-amino-2-(carbamothioylamino)phenyl]acetic acid (CID 91875473) is 2-[5-amino-2-(carbamothioylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[5-amino-2-(carbamothioylamino)phenyl]acetic acid?
The canonical SMILES for 2-[5-amino-2-(carbamothioylamino)phenyl]acetic acid is NC(=S)Nc1ccc(N)cc1CC(=O)O.
What is the InChIKey of 2-[5-amino-2-(carbamothioylamino)phenyl]acetic acid?
The InChIKey is JDNLGCRQTXVBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c10-6-1-2-7(12-9(11)15)5(3-6)4-8(13)14/h1-3H,4,10H2,(H,13,14)(H3,11,12,15).
What are the key properties of 2-[5-amino-2-(carbamothioylamino)phenyl]acetic acid?
2-[5-amino-2-(carbamothioylamino)phenyl]acetic acid has a molecular weight of 225.27 g/mol, XLogP of 0.55, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-(carbamothioylamino)phenyl]acetic acid is sourced from PubChem (CID 91875473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).