tert-butyl 4-(2,2-dicyano-1-methylsulfanylethenyl)piperazine-1-carboxylate

C14H20N4O2S — CID 21190605

IUPACtert-butyl 4-(2,2-dicyano-1-methylsulfanylethenyl)piperazine-1-carboxylate
SMILESCSC(=C(C#N)C#N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H20N4O2S/c1-14(2,3)20-13(19)18-7-5-17(6-8-18)12(21-4)11(9-15)10-16/h5-8H2,1-4H3
InChIKeyHAAUAYWHANRJQD-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.16
Rot. Bonds2

About tert-butyl 4-(2,2-dicyano-1-methylsulfanylethenyl)piperazine-1-carboxylate

tert-butyl 4-(2,2-dicyano-1-methylsulfanylethenyl)piperazine-1-carboxylate (PubChem CID 21190605) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is tert-butyl 4-(2,2-dicyano-1-methylsulfanylethenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-dicyano-1-methylsulfanylethenyl)piperazine-1-carboxylate
PubChem CID21190605
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Nametert-butyl 4-(2,2-dicyano-1-methylsulfanylethenyl)piperazine-1-carboxylate
SMILESCSC(=C(C#N)C#N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H20N4O2S/c1-14(2,3)20-13(19)18-7-5-17(6-8-18)12(21-4)11(9-15)10-16/h5-8H2,1-4H3
InChIKeyHAAUAYWHANRJQD-UHFFFAOYSA-N
XLogP2.16
TPSA80.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(methylsulfanylmethyl)piperazine-1-carboxylate
CID 68549391
tert-butyl 4-phosphanylpiperazine-1-carboxylate;ethane
CID 90729133
tert-butyl 4-formyloxypiperazine-1-carboxylate
CID 22380553
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl 4-ethanethioylpiperazine-1-carboxylate
CID 175151443
tert-butyl 4-tert-butylpiperazine-1-carboxylate;methane
CID 161367043
tert-butyl 4-(4-acetylpiperazine-1-carbonyl)piperazine-1-carboxylate
CID 20716162
tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate
CID 94920093
azane;tert-butyl piperidine-1-carboxylate
CID 134583959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-dicyano-1-methylsulfanylethenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,2-dicyano-1-methylsulfanylethenyl)piperazine-1-carboxylate (CID 21190605) is tert-butyl 4-(2,2-dicyano-1-methylsulfanylethenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2-dicyano-1-methylsulfanylethenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2-dicyano-1-methylsulfanylethenyl)piperazine-1-carboxylate is CSC(=C(C#N)C#N)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2,2-dicyano-1-methylsulfanylethenyl)piperazine-1-carboxylate?
The InChIKey is HAAUAYWHANRJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-14(2,3)20-13(19)18-7-5-17(6-8-18)12(21-4)11(9-15)10-16/h5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(2,2-dicyano-1-methylsulfanylethenyl)piperazine-1-carboxylate?
tert-butyl 4-(2,2-dicyano-1-methylsulfanylethenyl)piperazine-1-carboxylate has a molecular weight of 308.41 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-dicyano-1-methylsulfanylethenyl)piperazine-1-carboxylate is sourced from PubChem (CID 21190605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).