tert-butyl(methyl)cyanamide

C6H12N2 — CID 13144607

IUPACtert-butyl(methyl)cyanamide
SMILESCN(C#N)C(C)(C)C
InChIInChI=1S/C6H12N2/c1-6(2,3)8(4)5-7/h1-4H3
InChIKeyZUVLDCWLOOSHKR-UHFFFAOYSA-N
MW112.18 g/mol
LogP1.20
Rot. Bonds

About tert-butyl(methyl)cyanamide

tert-butyl(methyl)cyanamide (PubChem CID 13144607) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is tert-butyl(methyl)cyanamide.

Molecular Properties

Compound Nametert-butyl(methyl)cyanamide
PubChem CID13144607
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Nametert-butyl(methyl)cyanamide
SMILESCN(C#N)C(C)(C)C
InChIInChI=1S/C6H12N2/c1-6(2,3)8(4)5-7/h1-4H3
InChIKeyZUVLDCWLOOSHKR-UHFFFAOYSA-N
XLogP1.20
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl(methyl)cyanamide?
The IUPAC name of tert-butyl(methyl)cyanamide (CID 13144607) is tert-butyl(methyl)cyanamide.
What is the SMILES notation for tert-butyl(methyl)cyanamide?
The canonical SMILES for tert-butyl(methyl)cyanamide is CN(C#N)C(C)(C)C.
What is the InChIKey of tert-butyl(methyl)cyanamide?
The InChIKey is ZUVLDCWLOOSHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c1-6(2,3)8(4)5-7/h1-4H3.
What are the key properties of tert-butyl(methyl)cyanamide?
tert-butyl(methyl)cyanamide has a molecular weight of 112.18 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl(methyl)cyanamide is sourced from PubChem (CID 13144607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).