2-(benzylcarbamothioylamino)butanoic acid

C12H16N2O2S — CID 2872157

IUPAC2-(benzylcarbamothioylamino)butanoic acid
SMILESCCC(NC(=S)NCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O2S/c1-2-10(11(15)16)14-12(17)13-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyOJMMRLKOPRWRDP-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.51
Rot. Bonds5

About 2-(benzylcarbamothioylamino)butanoic acid

2-(benzylcarbamothioylamino)butanoic acid (PubChem CID 2872157) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(benzylcarbamothioylamino)butanoic acid.

Molecular Properties

Compound Name2-(benzylcarbamothioylamino)butanoic acid
PubChem CID2872157
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-(benzylcarbamothioylamino)butanoic acid
SMILESCCC(NC(=S)NCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O2S/c1-2-10(11(15)16)14-12(17)13-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyOJMMRLKOPRWRDP-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
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

N-{[cyclohexyl(4-fluorobenzyl)amino]carbonothioyl}glycine
CID 3340792
(R)-2-(3-Benzyl-ureido)-propionic acid methyl ester
CID 5623626
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-3-methyl-butyric acid
CID 938687
N-{[cyclohexyl(2-fluorobenzyl)amino]carbonothioyl}glycine
CID 4219033
N-((((2-Fluorophenyl)methyl)(phenylmethyl)amino)thioxomethyl)glycine
CID 4661982
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-3-methyl-pentanoic acid
CID 16682252
2-(3-Benzyl-ureido)-3-methyl-pentanoic acid
CID 663644
N-[(2-fluorobenzyl)carbamoyl]-L-methionine
CID 664357
(S)-2-(3-phenethylureido)propanoic acid
CID 664702
2-(Benzylcarbamothioylamino)-3-methylbutanoic acid
CID 2872113
2-(3-Benzyl-thioureido)-succinic acid
CID 2872319
(S)-2-[3-(1-Benzyl-piperidin-4-yl)-ureido]-3-methyl-butyric acid
CID 945258

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamothioylamino)butanoic acid?
The IUPAC name of 2-(benzylcarbamothioylamino)butanoic acid (CID 2872157) is 2-(benzylcarbamothioylamino)butanoic acid.
What is the SMILES notation for 2-(benzylcarbamothioylamino)butanoic acid?
The canonical SMILES for 2-(benzylcarbamothioylamino)butanoic acid is CCC(NC(=S)NCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzylcarbamothioylamino)butanoic acid?
The InChIKey is OJMMRLKOPRWRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-10(11(15)16)14-12(17)13-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(benzylcarbamothioylamino)butanoic acid?
2-(benzylcarbamothioylamino)butanoic acid has a molecular weight of 252.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamothioylamino)butanoic acid is sourced from PubChem (CID 2872157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).