4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid

C11H13N3O2S — CID 3038095

IUPAC4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid
SMILESNC(=S)NN=C(CCC(=O)O)c1ccccc1
InChIInChI=1S/C11H13N3O2S/c12-11(17)14-13-9(6-7-10(15)16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)(H3,12,14,17)
InChIKeyVHYLSMMRSANYQT-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.09
Rot. Bonds5

About 4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid

4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid (PubChem CID 3038095) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid
PubChem CID3038095
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid
SMILESNC(=S)NN=C(CCC(=O)O)c1ccccc1
InChIInChI=1S/C11H13N3O2S/c12-11(17)14-13-9(6-7-10(15)16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)(H3,12,14,17)
InChIKeyVHYLSMMRSANYQT-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
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

4-(carbamoylhydrazinylidene)-4-phenylbutanoic acid
CID 131861254
[(3-chloro-1-phenylpropylidene)amino]thiourea
CID 174499987
4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid
CID 4994062
[(E)-1,2-diphenylethylideneamino]thiourea
CID 52945875
(4Z)-4-hydrazinylidene-4-phenylbutanoic acid
CID 5406458
(4Z)-4-[[5-[[(E)-(3-carboxy-1-phenylpropylidene)amino]carbamoyl]furan-2-carbonyl]hydrazinylidene]-4-phenylbutanoic acid
CID 6380098
4-[(3-carboxy-1-phenylpropylidene)hydrazinylidene]-4-phenylbutanoic acid
CID 2834574
N-[(2E)-2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-phenylacetamide
CID 18795136
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6391991
N-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide
CID 54332763
[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-propan-2-ylcarbamic acid
CID 56997097
[4-(carbamothioylhydrazinylidene)-4-phenylbutyl]-cyclohexylcarbamic acid
CID 57196630

Frequently Asked Questions

What is the IUPAC name of 4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid?
The IUPAC name of 4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid (CID 3038095) is 4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid.
What is the SMILES notation for 4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid?
The canonical SMILES for 4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid is NC(=S)NN=C(CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid?
The InChIKey is VHYLSMMRSANYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c12-11(17)14-13-9(6-7-10(15)16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)(H3,12,14,17).
What are the key properties of 4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid?
4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid has a molecular weight of 251.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid is sourced from PubChem (CID 3038095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).