2-(benzylcarbamothioylamino)butanedioic acid

C12H14N2O4S — CID 2872319

IUPAC2-(benzylcarbamothioylamino)butanedioic acid
SMILESO=C(O)CC(NC(=S)NCc1ccccc1)C(=O)O
InChIInChI=1S/C12H14N2O4S/c15-10(16)6-9(11(17)18)14-12(19)13-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeyXCKYOHLCMKRVFU-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.58
Rot. Bonds6

About 2-(benzylcarbamothioylamino)butanedioic acid

2-(benzylcarbamothioylamino)butanedioic acid (PubChem CID 2872319) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-(benzylcarbamothioylamino)butanedioic acid.

Molecular Properties

Compound Name2-(benzylcarbamothioylamino)butanedioic acid
PubChem CID2872319
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-(benzylcarbamothioylamino)butanedioic acid
SMILESO=C(O)CC(NC(=S)NCc1ccccc1)C(=O)O
InChIInChI=1S/C12H14N2O4S/c15-10(16)6-9(11(17)18)14-12(19)13-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeyXCKYOHLCMKRVFU-UHFFFAOYSA-N
XLogP0.58
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamothioylamino)butanedioic acid?
The IUPAC name of 2-(benzylcarbamothioylamino)butanedioic acid (CID 2872319) is 2-(benzylcarbamothioylamino)butanedioic acid.
What is the SMILES notation for 2-(benzylcarbamothioylamino)butanedioic acid?
The canonical SMILES for 2-(benzylcarbamothioylamino)butanedioic acid is O=C(O)CC(NC(=S)NCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzylcarbamothioylamino)butanedioic acid?
The InChIKey is XCKYOHLCMKRVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c15-10(16)6-9(11(17)18)14-12(19)13-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)(H,17,18)(H2,13,14,19).
What are the key properties of 2-(benzylcarbamothioylamino)butanedioic acid?
2-(benzylcarbamothioylamino)butanedioic acid has a molecular weight of 282.32 g/mol, XLogP of 0.58, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamothioylamino)butanedioic acid is sourced from PubChem (CID 2872319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).