2-[4-(carbamothioylamino)phenyl]propanoic acid

C10H12N2O2S — CID 87347956

IUPAC2-[4-(carbamothioylamino)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(NC(N)=S)cc1
InChIInChI=1S/C10H12N2O2S/c1-6(9(13)14)7-2-4-8(5-3-7)12-10(11)15/h2-6H,1H3,(H,13,14)(H3,11,12,15)
InChIKeyJTMGDAYYSCETBW-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.53
Rot. Bonds3

About 2-[4-(carbamothioylamino)phenyl]propanoic acid

2-[4-(carbamothioylamino)phenyl]propanoic acid (PubChem CID 87347956) has the molecular formula C10H12N2O2S and a molecular weight of 224.29 g/mol. Its IUPAC name is 2-[4-(carbamothioylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(carbamothioylamino)phenyl]propanoic acid
PubChem CID87347956
Molecular FormulaC10H12N2O2S
Molecular Weight224.29 g/mol
Exact Mass224.06
IUPAC Name2-[4-(carbamothioylamino)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(NC(N)=S)cc1
InChIInChI=1S/C10H12N2O2S/c1-6(9(13)14)7-2-4-8(5-3-7)12-10(11)15/h2-6H,1H3,(H,13,14)(H3,11,12,15)
InChIKeyJTMGDAYYSCETBW-UHFFFAOYSA-N
XLogP1.53
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.53
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-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
methyl 2-[4-(carbamoylamino)phenyl]propanoate
CID 67303594
2-[[4-(1-carboxyethyl)phenyl]carbamoyl]prop-2-enoic acid
CID 21492263
(2R)-2-[4-(sulfamoylamino)phenyl]propanoic acid
CID 10214581
4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid
CID 171878043
2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 13059785
2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid
CID 70598523
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
(4-propan-2-yloxyphenyl)thiourea;hydrochloride
CID 139878067
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
methyl 2-[4-(carbamothioylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 22980974

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carbamothioylamino)phenyl]propanoic acid?
The IUPAC name of 2-[4-(carbamothioylamino)phenyl]propanoic acid (CID 87347956) is 2-[4-(carbamothioylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(carbamothioylamino)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(carbamothioylamino)phenyl]propanoic acid is CC(C(=O)O)c1ccc(NC(N)=S)cc1.
What is the InChIKey of 2-[4-(carbamothioylamino)phenyl]propanoic acid?
The InChIKey is JTMGDAYYSCETBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-6(9(13)14)7-2-4-8(5-3-7)12-10(11)15/h2-6H,1H3,(H,13,14)(H3,11,12,15).
What are the key properties of 2-[4-(carbamothioylamino)phenyl]propanoic acid?
2-[4-(carbamothioylamino)phenyl]propanoic acid has a molecular weight of 224.29 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carbamothioylamino)phenyl]propanoic acid is sourced from PubChem (CID 87347956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).