tert-butyl 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-cyanophenyl]piperazine-1-carboxylate

C25H30N6O2S — CID 168613617

IUPACtert-butyl 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-cyanophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=NN=C(N)SCc3ccccc3)cc2C#N)CC1
InChIInChI=1S/C25H30N6O2S/c1-25(2,3)33-24(32)31-13-11-30(12-14-31)22-10-9-20(15-21(22)16-26)17-28-29-23(27)34-18-19-7-5-4-6-8-19/h4-10,15,17H,11-14,18H2,1-3H3,(H2,27,29)
InChIKeyUAGYHNZZIBRDBV-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-cyanophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-cyanophenyl]piperazine-1-carboxylate (PubChem CID 168613617) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-cyanophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-cyanophenyl]piperazine-1-carboxylate
PubChem CID168613617
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Nametert-butyl 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-cyanophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=NN=C(N)SCc3ccccc3)cc2C#N)CC1
InChIInChI=1S/C25H30N6O2S/c1-25(2,3)33-24(32)31-13-11-30(12-14-31)22-10-9-20(15-21(22)16-26)17-28-29-23(27)34-18-19-7-5-4-6-8-19/h4-10,15,17H,11-14,18H2,1-3H3,(H2,27,29)
InChIKeyUAGYHNZZIBRDBV-UHFFFAOYSA-N
XLogP4.20
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

tert-butyl 4-[2-cyano-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate
CID 169384001
tert-butyl 4-[2-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
CID 168577702
tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
CID 166021789
tert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
CID 168571853
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
benzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate
CID 168613156
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141
tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate
CID 169178020
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613640
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-cyanophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-cyanophenyl]piperazine-1-carboxylate (CID 168613617) is tert-butyl 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-cyanophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-cyanophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-cyanophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C=NN=C(N)SCc3ccccc3)cc2C#N)CC1.
What is the InChIKey of tert-butyl 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-cyanophenyl]piperazine-1-carboxylate?
The InChIKey is UAGYHNZZIBRDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-25(2,3)33-24(32)31-13-11-30(12-14-31)22-10-9-20(15-21(22)16-26)17-28-29-23(27)34-18-19-7-5-4-6-8-19/h4-10,15,17H,11-14,18H2,1-3H3,(H2,27,29).
What are the key properties of tert-butyl 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-cyanophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-cyanophenyl]piperazine-1-carboxylate has a molecular weight of 478.62 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-cyanophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 168613617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).