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

C12H16N2O2S — CID 3008620

IUPAC3-[(4-ethylphenyl)carbamothioylamino]propanoic acid
SMILESCCc1ccc(NC(=S)NCCC(=O)O)cc1
InChIInChI=1S/C12H16N2O2S/c1-2-9-3-5-10(6-4-9)14-12(17)13-8-7-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeySLHYYADEMWFIFM-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.01
Rot. Bonds5

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

3-[(4-ethylphenyl)carbamothioylamino]propanoic acid (PubChem CID 3008620) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-ethylphenyl)carbamothioylamino]propanoic acid
PubChem CID3008620
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3-[(4-ethylphenyl)carbamothioylamino]propanoic acid
SMILESCCc1ccc(NC(=S)NCCC(=O)O)cc1
InChIInChI=1S/C12H16N2O2S/c1-2-9-3-5-10(6-4-9)14-12(17)13-8-7-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeySLHYYADEMWFIFM-UHFFFAOYSA-N
XLogP2.01
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.01
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

3-[(4-ethylphenyl)carbamoylamino]propanoic acid
CID 28510852
3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid
CID 3008623
3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid
CID 3008622
3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid
CID 82033038
6-[(4-ethylphenyl)carbamoylamino]hexanoic acid
CID 61189525
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid
CID 2826683
N-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide
CID 47510248
1-(4-ethylphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684445
1-ethyl-3-(4-ethylphenyl)urea
CID 20721116
1-(4-ethylphenyl)-3-(4-hydroxyphenyl)thiourea
CID 23913156
1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-ethylphenyl)thiourea
CID 8659730

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)carbamothioylamino]propanoic acid?
The IUPAC name of 3-[(4-ethylphenyl)carbamothioylamino]propanoic acid (CID 3008620) is 3-[(4-ethylphenyl)carbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[(4-ethylphenyl)carbamothioylamino]propanoic acid?
The canonical SMILES for 3-[(4-ethylphenyl)carbamothioylamino]propanoic acid is CCc1ccc(NC(=S)NCCC(=O)O)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)carbamothioylamino]propanoic acid?
The InChIKey is SLHYYADEMWFIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-9-3-5-10(6-4-9)14-12(17)13-8-7-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[(4-ethylphenyl)carbamothioylamino]propanoic acid?
3-[(4-ethylphenyl)carbamothioylamino]propanoic acid has a molecular weight of 252.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 3008620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).