(2E)-2-(carbamothioylhydrazinylidene)-3-(4-fluorophenyl)propanoic acid

C10H10FN3O2S — CID 117045332

IUPAC(2E)-2-(carbamothioylhydrazinylidene)-3-(4-fluorophenyl)propanoic acid
SMILESNC(=S)N/N=C(\Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C10H10FN3O2S/c11-7-3-1-6(2-4-7)5-8(9(15)16)13-14-10(12)17/h1-4H,5H2,(H,15,16)(H3,12,14,17)/b13-8+
InChIKeyTWYYRRKWBSIUGY-MDWZMJQESA-N
MW255.27 g/mol
LogP0.64
Rot. Bonds4

About (2E)-2-(carbamothioylhydrazinylidene)-3-(4-fluorophenyl)propanoic acid

(2E)-2-(carbamothioylhydrazinylidene)-3-(4-fluorophenyl)propanoic acid (PubChem CID 117045332) has the molecular formula C10H10FN3O2S and a molecular weight of 255.27 g/mol. Its IUPAC name is (2E)-2-(carbamothioylhydrazinylidene)-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2E)-2-(carbamothioylhydrazinylidene)-3-(4-fluorophenyl)propanoic acid
PubChem CID117045332
Molecular FormulaC10H10FN3O2S
Molecular Weight255.27 g/mol
Exact Mass255.05
IUPAC Name(2E)-2-(carbamothioylhydrazinylidene)-3-(4-fluorophenyl)propanoic acid
SMILESNC(=S)N/N=C(\Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C10H10FN3O2S/c11-7-3-1-6(2-4-7)5-8(9(15)16)13-14-10(12)17/h1-4H,5H2,(H,15,16)(H3,12,14,17)/b13-8+
InChIKeyTWYYRRKWBSIUGY-MDWZMJQESA-N
XLogP0.64
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.64
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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Related Compounds

3-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]propanoic acid
CID 145949689
methyl 3-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]propanoate
CID 145958455
2-[(Aminoiminomethyl)hydrazono]phenyl-propanoicacid
CID 10822787
Succinaldehydic acid, 2-phenyl-, 4-(thiosemicarbazone)
CID 3038094
Propionic acid, 3-benzoyl-, 3-(thiosemicarbazone)
CID 9578440
(2Z)-2-hydrazinylidene-3-phenylpropanoic acid
CID 127047861
5-(4-Fluorophenyl)-3-iminopentanoic acid
CID 91006646
(2E)-3-(4-fluorophenyl)-3-imino-2-(methylhydrazinylidene)propanoic acid
CID 167042482
fluoro (3Z)-3-(carbamothioylhydrazinylidene)-3-phenylpropanoate
CID 168995157
ethyl (3Z)-3-(carbamothioylhydrazinylidene)-3-(4-fluorophenyl)propanoate
CID 168995224
2-Diazo-4-(4-fluorophenyl)butanoic acid
CID 175314452
Phenylglyoxylic acid thiosemicarbazone
CID 71951536

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(carbamothioylhydrazinylidene)-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2E)-2-(carbamothioylhydrazinylidene)-3-(4-fluorophenyl)propanoic acid (CID 117045332) is (2E)-2-(carbamothioylhydrazinylidene)-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2E)-2-(carbamothioylhydrazinylidene)-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2E)-2-(carbamothioylhydrazinylidene)-3-(4-fluorophenyl)propanoic acid is NC(=S)N/N=C(\Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2E)-2-(carbamothioylhydrazinylidene)-3-(4-fluorophenyl)propanoic acid?
The InChIKey is TWYYRRKWBSIUGY-MDWZMJQESA-N. The full InChI is InChI=1S/C10H10FN3O2S/c11-7-3-1-6(2-4-7)5-8(9(15)16)13-14-10(12)17/h1-4H,5H2,(H,15,16)(H3,12,14,17)/b13-8+.
What are the key properties of (2E)-2-(carbamothioylhydrazinylidene)-3-(4-fluorophenyl)propanoic acid?
(2E)-2-(carbamothioylhydrazinylidene)-3-(4-fluorophenyl)propanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(carbamothioylhydrazinylidene)-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 117045332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).