tert-butyl N-[2-[(2,2-dicyano-1-methylsulfanylethenyl)amino]ethyl]carbamate

C12H18N4O2S — CID 21190662

IUPACtert-butyl N-[2-[(2,2-dicyano-1-methylsulfanylethenyl)amino]ethyl]carbamate
SMILESCSC(NCCNC(=O)OC(C)(C)C)=C(C#N)C#N
InChIInChI=1S/C12H18N4O2S/c1-12(2,3)18-11(17)16-6-5-15-10(19-4)9(7-13)8-14/h15H,5-6H2,1-4H3,(H,16,17)
InChIKeyKIQHZSCBAUTARE-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.72
Rot. Bonds5

About tert-butyl N-[2-[(2,2-dicyano-1-methylsulfanylethenyl)amino]ethyl]carbamate

tert-butyl N-[2-[(2,2-dicyano-1-methylsulfanylethenyl)amino]ethyl]carbamate (PubChem CID 21190662) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is tert-butyl N-[2-[(2,2-dicyano-1-methylsulfanylethenyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2,2-dicyano-1-methylsulfanylethenyl)amino]ethyl]carbamate
PubChem CID21190662
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Nametert-butyl N-[2-[(2,2-dicyano-1-methylsulfanylethenyl)amino]ethyl]carbamate
SMILESCSC(NCCNC(=O)OC(C)(C)C)=C(C#N)C#N
InChIInChI=1S/C12H18N4O2S/c1-12(2,3)18-11(17)16-6-5-15-10(19-4)9(7-13)8-14/h15H,5-6H2,1-4H3,(H,16,17)
InChIKeyKIQHZSCBAUTARE-UHFFFAOYSA-N
XLogP1.72
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2,2-dicyano-1-methylsulfanylethenyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2,2-dicyano-1-methylsulfanylethenyl)amino]ethyl]carbamate (CID 21190662) is tert-butyl N-[2-[(2,2-dicyano-1-methylsulfanylethenyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2,2-dicyano-1-methylsulfanylethenyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2,2-dicyano-1-methylsulfanylethenyl)amino]ethyl]carbamate is CSC(NCCNC(=O)OC(C)(C)C)=C(C#N)C#N.
What is the InChIKey of tert-butyl N-[2-[(2,2-dicyano-1-methylsulfanylethenyl)amino]ethyl]carbamate?
The InChIKey is KIQHZSCBAUTARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-12(2,3)18-11(17)16-6-5-15-10(19-4)9(7-13)8-14/h15H,5-6H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[2-[(2,2-dicyano-1-methylsulfanylethenyl)amino]ethyl]carbamate?
tert-butyl N-[2-[(2,2-dicyano-1-methylsulfanylethenyl)amino]ethyl]carbamate has a molecular weight of 282.37 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2,2-dicyano-1-methylsulfanylethenyl)amino]ethyl]carbamate is sourced from PubChem (CID 21190662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).