propan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate

C25H25N3O2S — CID 168611811

IUPACpropan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2ccccc2C=NN=C(N)SCc2ccccc2)cc1
InChIInChI=1S/C25H25N3O2S/c1-18(2)30-24(29)21-14-12-20(13-15-21)23-11-7-6-10-22(23)16-27-28-25(26)31-17-19-8-4-3-5-9-19/h3-16,18H,17H2,1-2H3,(H2,26,28)
InChIKeyCHKGYFKTHUEPNU-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.50
Rot. Bonds7

About propan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate

propan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate (PubChem CID 168611811) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is propan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate
PubChem CID168611811
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Namepropan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2ccccc2C=NN=C(N)SCc2ccccc2)cc1
InChIInChI=1S/C25H25N3O2S/c1-18(2)30-24(29)21-14-12-20(13-15-21)23-11-7-6-10-22(23)16-27-28-25(26)31-17-19-8-4-3-5-9-19/h3-16,18H,17H2,1-2H3,(H2,26,28)
InChIKeyCHKGYFKTHUEPNU-UHFFFAOYSA-N
XLogP5.50
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
CID 168611776
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate
CID 168613144
benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613638
4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid
CID 168612193
benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612249
benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate
CID 168612660
benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168613390
benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate
CID 168611833
benzyl N'-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]carbamimidothioate
CID 168613566
propan-2-yl 4-(2-carbamoylphenyl)benzoate
CID 70179260

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate?
The IUPAC name of propan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate (CID 168611811) is propan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate?
The canonical SMILES for propan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate is CC(C)OC(=O)c1ccc(-c2ccccc2C=NN=C(N)SCc2ccccc2)cc1.
What is the InChIKey of propan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate?
The InChIKey is CHKGYFKTHUEPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-18(2)30-24(29)21-14-12-20(13-15-21)23-11-7-6-10-22(23)16-27-28-25(26)31-17-19-8-4-3-5-9-19/h3-16,18H,17H2,1-2H3,(H2,26,28).
What are the key properties of propan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate?
propan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate has a molecular weight of 431.56 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate is sourced from PubChem (CID 168611811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).