2-(phenylcarbamothioylamino)butanoic acid

C11H14N2O2S — CID 3142090

IUPAC2-(phenylcarbamothioylamino)butanoic acid
SMILESCCC(NC(=S)Nc1ccccc1)C(=O)O
InChIInChI=1S/C11H14N2O2S/c1-2-9(10(14)15)13-11(16)12-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyRBMNONSSGXKLRI-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.84
Rot. Bonds4

About 2-(phenylcarbamothioylamino)butanoic acid

2-(phenylcarbamothioylamino)butanoic acid (PubChem CID 3142090) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-(phenylcarbamothioylamino)butanoic acid.

Molecular Properties

Compound Name2-(phenylcarbamothioylamino)butanoic acid
PubChem CID3142090
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name2-(phenylcarbamothioylamino)butanoic acid
SMILESCCC(NC(=S)Nc1ccccc1)C(=O)O
InChIInChI=1S/C11H14N2O2S/c1-2-9(10(14)15)13-11(16)12-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyRBMNONSSGXKLRI-UHFFFAOYSA-N
XLogP1.84
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.84
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

Phenylthiohydantoic acid
CID 3000722
[(Anilinocarbonyl)amino]acetic acid
CID 230718
2-(Phenylamino)propanoic acid
CID 2760357
3-{[(3-Fluoroanilino)carbothioyl]amino}propanoic acid
CID 2730333
N-(phenylcarbamothioyl)valine
CID 3724093
4-[(Anilinocarbonyl)amino]butanoic acid
CID 3527272
Butanoic acid, 4-(((phenylamino)thioxomethyl)amino)-
CID 2872037
2-(Phenylamino)butanoic acid
CID 266764
2-((Phenylcarbamoyl)amino)propanoic acid
CID 3854733
N-phenylvaline
CID 10867191
N-[(2-fluorophenyl)carbamoyl]-L-valine
CID 946864
(S)-3-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-butyric acid
CID 10568499

Frequently Asked Questions

What is the IUPAC name of 2-(phenylcarbamothioylamino)butanoic acid?
The IUPAC name of 2-(phenylcarbamothioylamino)butanoic acid (CID 3142090) is 2-(phenylcarbamothioylamino)butanoic acid.
What is the SMILES notation for 2-(phenylcarbamothioylamino)butanoic acid?
The canonical SMILES for 2-(phenylcarbamothioylamino)butanoic acid is CCC(NC(=S)Nc1ccccc1)C(=O)O.
What is the InChIKey of 2-(phenylcarbamothioylamino)butanoic acid?
The InChIKey is RBMNONSSGXKLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-2-9(10(14)15)13-11(16)12-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-(phenylcarbamothioylamino)butanoic acid?
2-(phenylcarbamothioylamino)butanoic acid has a molecular weight of 238.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylcarbamothioylamino)butanoic acid is sourced from PubChem (CID 3142090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).