4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid

C16H17N3O2S — CID 8655317

IUPAC4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(NNC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C16H17N3O2S/c20-15(21)13-6-8-14(9-7-13)18-19-16(22)17-11-10-12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,20,21)(H2,17,19,22)
InChIKeyPYXQCHCYXJIPMB-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.42
Rot. Bonds6

About 4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid

4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid (PubChem CID 8655317) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid
PubChem CID8655317
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(NNC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C16H17N3O2S/c20-15(21)13-6-8-14(9-7-13)18-19-16(22)17-11-10-12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,20,21)(H2,17,19,22)
InChIKeyPYXQCHCYXJIPMB-UHFFFAOYSA-N
XLogP2.42
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8654152
1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8001105
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
1-(2-nitroanilino)-3-(2-phenylethyl)thiourea
CID 5239078
1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
CID 2171228
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
4-[2-[[3-[[(4-carboxyanilino)carbamoylamino]methyl]phenyl]methylcarbamoyl]hydrazinyl]benzoic acid
CID 56640323
4-(2-phenylethylcarbamoylamino)benzamide
CID 108888099
4-[2-[(2,6-diethylphenyl)carbamothioyl]hydrazinyl]benzoic acid
CID 8619344
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 8617393
1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea
CID 11145179
4-(10-phenyldecylamino)benzoic acid
CID 13079660

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid (CID 8655317) is 4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid is O=C(O)c1ccc(NNC(=S)NCCc2ccccc2)cc1.
What is the InChIKey of 4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid?
The InChIKey is PYXQCHCYXJIPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c20-15(21)13-6-8-14(9-7-13)18-19-16(22)17-11-10-12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,20,21)(H2,17,19,22).
What are the key properties of 4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid?
4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid has a molecular weight of 315.40 g/mol, XLogP of 2.42, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid is sourced from PubChem (CID 8655317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).