3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid

C18H19N3O2S — CID 168612488

IUPAC3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid
SMILESNC(=NN=Cc1ccc(CCC(=O)O)cc1)SCc1ccccc1
InChIInChI=1S/C18H19N3O2S/c19-18(24-13-16-4-2-1-3-5-16)21-20-12-15-8-6-14(7-9-15)10-11-17(22)23/h1-9,12H,10-11,13H2,(H2,19,21)(H,22,23)
InChIKeyLKOBCFXROOJXNI-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.29
Rot. Bonds7

About 3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid

3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid (PubChem CID 168612488) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid
PubChem CID168612488
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid
SMILESNC(=NN=Cc1ccc(CCC(=O)O)cc1)SCc1ccccc1
InChIInChI=1S/C18H19N3O2S/c19-18(24-13-16-4-2-1-3-5-16)21-20-12-15-8-6-14(7-9-15)10-11-17(22)23/h1-9,12H,10-11,13H2,(H2,19,21)(H,22,23)
InChIKeyLKOBCFXROOJXNI-UHFFFAOYSA-N
XLogP3.29
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid
CID 5474676
benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate
CID 168600585
ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168612365
methyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168611301
benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate
CID 168611125
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 168612676
benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate
CID 168601273
benzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611477
benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613859
4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid
CID 168612193
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid (CID 168612488) is 3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid is NC(=NN=Cc1ccc(CCC(=O)O)cc1)SCc1ccccc1.
What is the InChIKey of 3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid?
The InChIKey is LKOBCFXROOJXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c19-18(24-13-16-4-2-1-3-5-16)21-20-12-15-8-6-14(7-9-15)10-11-17(22)23/h1-9,12H,10-11,13H2,(H2,19,21)(H,22,23).
What are the key properties of 3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid?
3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid has a molecular weight of 341.44 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid is sourced from PubChem (CID 168612488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).