2-(phenylcarbamothioyloxy)propanoic acid

C10H11NO3S — CID 71344349

IUPAC2-(phenylcarbamothioyloxy)propanoic acid
SMILESCC(OC(=S)Nc1ccccc1)C(=O)O
InChIInChI=1S/C10H11NO3S/c1-7(9(12)13)14-10(15)11-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,15)(H,12,13)
InChIKeyRWGUWVBANBXEQC-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.87
Rot. Bonds3

About 2-(phenylcarbamothioyloxy)propanoic acid

2-(phenylcarbamothioyloxy)propanoic acid (PubChem CID 71344349) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-(phenylcarbamothioyloxy)propanoic acid.

Molecular Properties

Compound Name2-(phenylcarbamothioyloxy)propanoic acid
PubChem CID71344349
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name2-(phenylcarbamothioyloxy)propanoic acid
SMILESCC(OC(=S)Nc1ccccc1)C(=O)O
InChIInChI=1S/C10H11NO3S/c1-7(9(12)13)14-10(15)11-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,15)(H,12,13)
InChIKeyRWGUWVBANBXEQC-UHFFFAOYSA-N
XLogP1.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-anilino-1-oxopropan-2-yl)oxy-N-phenylpropanamide
CID 141218606
(2R)-2-methoxy-N-phenylpropanamide
CID 11805321
[(2S)-1-anilino-1-oxopropan-2-yl] acetate
CID 7000051
(1-anilino-1-sulfanylidenepropan-2-yl) 3-oxobutanoate
CID 101042453
cobalt;N-phenylacetamide
CID 158689050
anilino propan-2-yl carbonate
CID 167181374
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552
(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid
CID 912958
(2S)-2-[(4-chlorophenyl)carbamoyloxy]propanoic acid
CID 11042957
(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid
CID 876002
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
[(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509622

Frequently Asked Questions

What is the IUPAC name of 2-(phenylcarbamothioyloxy)propanoic acid?
The IUPAC name of 2-(phenylcarbamothioyloxy)propanoic acid (CID 71344349) is 2-(phenylcarbamothioyloxy)propanoic acid.
What is the SMILES notation for 2-(phenylcarbamothioyloxy)propanoic acid?
The canonical SMILES for 2-(phenylcarbamothioyloxy)propanoic acid is CC(OC(=S)Nc1ccccc1)C(=O)O.
What is the InChIKey of 2-(phenylcarbamothioyloxy)propanoic acid?
The InChIKey is RWGUWVBANBXEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-7(9(12)13)14-10(15)11-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,15)(H,12,13).
What are the key properties of 2-(phenylcarbamothioyloxy)propanoic acid?
2-(phenylcarbamothioyloxy)propanoic acid has a molecular weight of 225.27 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylcarbamothioyloxy)propanoic acid is sourced from PubChem (CID 71344349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).