2-(benzylcarbamothioylamino)-3-methylbutanoic acid

C13H18N2O2S — CID 2872113

IUPAC2-(benzylcarbamothioylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=S)NCc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O2S/c1-9(2)11(12(16)17)15-13(18)14-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyOWKKDRRMWHXNJP-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.76
Rot. Bonds5

About 2-(benzylcarbamothioylamino)-3-methylbutanoic acid

2-(benzylcarbamothioylamino)-3-methylbutanoic acid (PubChem CID 2872113) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-(benzylcarbamothioylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(benzylcarbamothioylamino)-3-methylbutanoic acid
PubChem CID2872113
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-(benzylcarbamothioylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=S)NCc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O2S/c1-9(2)11(12(16)17)15-13(18)14-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyOWKKDRRMWHXNJP-UHFFFAOYSA-N
XLogP1.76
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.76
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
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-3-methyl-butyric acid
CID 938687
N-{[cyclohexyl(2-fluorobenzyl)amino]carbonothioyl}glycine
CID 4219033
(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
N-{[2-(4-fluorophenyl)ethyl]carbamoyl}-L-valine
CID 664542
(S)-2-(3-phenethylureido)propanoic acid
CID 664702
2-{[(Benzylamino)carbonothioyl]amino}butanoic acid
CID 2872157
2-(3-Benzyl-thioureido)-succinic acid
CID 2872319
(S)-2-[3-(1-Benzyl-piperidin-4-yl)-ureido]-3-methyl-butyric acid
CID 945258
2-({[Benzylamino]thioxomethyl}amino)acetic acid
CID 2329362

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamothioylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(benzylcarbamothioylamino)-3-methylbutanoic acid (CID 2872113) is 2-(benzylcarbamothioylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(benzylcarbamothioylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(benzylcarbamothioylamino)-3-methylbutanoic acid is CC(C)C(NC(=S)NCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzylcarbamothioylamino)-3-methylbutanoic acid?
The InChIKey is OWKKDRRMWHXNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9(2)11(12(16)17)15-13(18)14-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(benzylcarbamothioylamino)-3-methylbutanoic acid?
2-(benzylcarbamothioylamino)-3-methylbutanoic acid has a molecular weight of 266.37 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamothioylamino)-3-methylbutanoic acid is sourced from PubChem (CID 2872113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).