(4E)-4-(carbamothioylhydrazinylidene)-2-phenylbutanoic acid

C11H13N3O2S — CID 3038094

IUPAC(4E)-4-(carbamothioylhydrazinylidene)-2-phenylbutanoic acid
SMILESNC(=S)N/N=C/CC(C(=O)O)c1ccccc1
InChIInChI=1S/C11H13N3O2S/c12-11(17)14-13-7-6-9(10(15)16)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,15,16)(H3,12,14,17)/b13-7+
InChIKeyWMLLVESWJUBFDH-NTUHNPAUSA-N
MW251.31 g/mol
LogP1.06
Rot. Bonds5

About (4E)-4-(carbamothioylhydrazinylidene)-2-phenylbutanoic acid

(4E)-4-(carbamothioylhydrazinylidene)-2-phenylbutanoic acid (PubChem CID 3038094) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is (4E)-4-(carbamothioylhydrazinylidene)-2-phenylbutanoic acid.

Molecular Properties

Compound Name(4E)-4-(carbamothioylhydrazinylidene)-2-phenylbutanoic acid
PubChem CID3038094
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name(4E)-4-(carbamothioylhydrazinylidene)-2-phenylbutanoic acid
SMILESNC(=S)N/N=C/CC(C(=O)O)c1ccccc1
InChIInChI=1S/C11H13N3O2S/c12-11(17)14-13-7-6-9(10(15)16)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,15,16)(H3,12,14,17)/b13-7+
InChIKeyWMLLVESWJUBFDH-NTUHNPAUSA-N
XLogP1.06
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(carbamothioylhydrazinylidene)-2-phenylbutanoic acid?
The IUPAC name of (4E)-4-(carbamothioylhydrazinylidene)-2-phenylbutanoic acid (CID 3038094) is (4E)-4-(carbamothioylhydrazinylidene)-2-phenylbutanoic acid.
What is the SMILES notation for (4E)-4-(carbamothioylhydrazinylidene)-2-phenylbutanoic acid?
The canonical SMILES for (4E)-4-(carbamothioylhydrazinylidene)-2-phenylbutanoic acid is NC(=S)N/N=C/CC(C(=O)O)c1ccccc1.
What is the InChIKey of (4E)-4-(carbamothioylhydrazinylidene)-2-phenylbutanoic acid?
The InChIKey is WMLLVESWJUBFDH-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H13N3O2S/c12-11(17)14-13-7-6-9(10(15)16)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,15,16)(H3,12,14,17)/b13-7+.
What are the key properties of (4E)-4-(carbamothioylhydrazinylidene)-2-phenylbutanoic acid?
(4E)-4-(carbamothioylhydrazinylidene)-2-phenylbutanoic acid has a molecular weight of 251.31 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(carbamothioylhydrazinylidene)-2-phenylbutanoic acid is sourced from PubChem (CID 3038094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).