3-[4-(carbamothioylamino)phenyl]propanoic acid

C10H12N2O2S — CID 23224886

IUPAC3-[4-(carbamothioylamino)phenyl]propanoic acid
SMILESNC(=S)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C10H12N2O2S/c11-10(15)12-8-4-1-7(2-5-8)3-6-9(13)14/h1-2,4-5H,3,6H2,(H,13,14)(H3,11,12,15)
InChIKeyWLNQOVMTVKVJRY-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.36
Rot. Bonds4

About 3-[4-(carbamothioylamino)phenyl]propanoic acid

3-[4-(carbamothioylamino)phenyl]propanoic acid (PubChem CID 23224886) has the molecular formula C10H12N2O2S and a molecular weight of 224.29 g/mol. Its IUPAC name is 3-[4-(carbamothioylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(carbamothioylamino)phenyl]propanoic acid
PubChem CID23224886
Molecular FormulaC10H12N2O2S
Molecular Weight224.29 g/mol
Exact Mass224.06
IUPAC Name3-[4-(carbamothioylamino)phenyl]propanoic acid
SMILESNC(=S)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C10H12N2O2S/c11-10(15)12-8-4-1-7(2-5-8)3-6-9(13)14/h1-2,4-5H,3,6H2,(H,13,14)(H3,11,12,15)
InChIKeyWLNQOVMTVKVJRY-UHFFFAOYSA-N
XLogP1.36
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(carbamothioylamino)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid
CID 68909409
3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280
3-[4-[(2-aminoacetyl)amino]phenyl]propanoic acid;hydrochloride
CID 54611935
3-[4-(prop-2-ynoylamino)phenyl]propanoic acid
CID 115339396
3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid
CID 169356062
3-[4-(sulfamoylamino)phenyl]propanoic acid
CID 114959005
3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid
CID 70099974
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027
3-[4-(prop-2-enylamino)phenyl]propanoic acid
CID 21163444
3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid
CID 107570295
3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
CID 115339976
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098

Frequently Asked Questions

What is the IUPAC name of 3-[4-(carbamothioylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(carbamothioylamino)phenyl]propanoic acid (CID 23224886) is 3-[4-(carbamothioylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(carbamothioylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(carbamothioylamino)phenyl]propanoic acid is NC(=S)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(carbamothioylamino)phenyl]propanoic acid?
The InChIKey is WLNQOVMTVKVJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c11-10(15)12-8-4-1-7(2-5-8)3-6-9(13)14/h1-2,4-5H,3,6H2,(H,13,14)(H3,11,12,15).
What are the key properties of 3-[4-(carbamothioylamino)phenyl]propanoic acid?
3-[4-(carbamothioylamino)phenyl]propanoic acid has a molecular weight of 224.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(carbamothioylamino)phenyl]propanoic acid is sourced from PubChem (CID 23224886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).