tert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate

C23H30N4O2S — CID 166935619

IUPACtert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
SMILESCc1ccc(SN/N=C/c2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H30N4O2S/c1-18-9-11-20(12-10-18)30-25-24-17-19-7-5-6-8-21(19)26-13-15-27(16-14-26)22(28)29-23(2,3)4/h5-12,17,25H,13-16H2,1-4H3/b24-17+
InChIKeyCCYFRZSJIGZLBW-JJIBRWJFSA-N
MW426.59 g/mol
LogP4.68
Rot. Bonds5

About tert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate (PubChem CID 166935619) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
PubChem CID166935619
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Nametert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
SMILESCc1ccc(SN/N=C/c2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H30N4O2S/c1-18-9-11-20(12-10-18)30-25-24-17-19-7-5-6-8-21(19)26-13-15-27(16-14-26)22(28)29-23(2,3)4/h5-12,17,25H,13-16H2,1-4H3/b24-17+
InChIKeyCCYFRZSJIGZLBW-JJIBRWJFSA-N
XLogP4.68
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53238819
tert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate
CID 68551585
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53239043
tert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate
CID 169382917
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337
tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate
CID 175856555
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645
tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate
CID 142156540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate (CID 166935619) is tert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate is Cc1ccc(SN/N=C/c2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is CCYFRZSJIGZLBW-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-18-9-11-20(12-10-18)30-25-24-17-19-7-5-6-8-21(19)26-13-15-27(16-14-26)22(28)29-23(2,3)4/h5-12,17,25H,13-16H2,1-4H3/b24-17+.
What are the key properties of tert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 426.59 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(E)-[(4-methylphenyl)sulfanylhydrazinylidene]methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 166935619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).