1,2-ditert-butyl-3-cyanoguanidine

C10H20N4 — CID 12738593

IUPAC1,2-ditert-butyl-3-cyanoguanidine
SMILESCC(C)(C)/N=C(\NC#N)NC(C)(C)C
InChIInChI=1S/C10H20N4/c1-9(2,3)13-8(12-7-11)14-10(4,5)6/h1-6H3,(H2,12,13,14)
InChIKeyVYAQZHWPRDFCDN-UHFFFAOYSA-N
MW196.30 g/mol
LogP1.60
Rot. Bonds

About 1,2-ditert-butyl-3-cyanoguanidine

1,2-ditert-butyl-3-cyanoguanidine (PubChem CID 12738593) has the molecular formula C10H20N4 and a molecular weight of 196.30 g/mol. Its IUPAC name is 1,2-ditert-butyl-3-cyanoguanidine.

Molecular Properties

Compound Name1,2-ditert-butyl-3-cyanoguanidine
PubChem CID12738593
Molecular FormulaC10H20N4
Molecular Weight196.30 g/mol
Exact Mass196.17
IUPAC Name1,2-ditert-butyl-3-cyanoguanidine
SMILESCC(C)(C)/N=C(\NC#N)NC(C)(C)C
InChIInChI=1S/C10H20N4/c1-9(2,3)13-8(12-7-11)14-10(4,5)6/h1-6H3,(H2,12,13,14)
InChIKeyVYAQZHWPRDFCDN-UHFFFAOYSA-N
XLogP1.60
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-3-cyanoguanidine?
The IUPAC name of 1,2-ditert-butyl-3-cyanoguanidine (CID 12738593) is 1,2-ditert-butyl-3-cyanoguanidine.
What is the SMILES notation for 1,2-ditert-butyl-3-cyanoguanidine?
The canonical SMILES for 1,2-ditert-butyl-3-cyanoguanidine is CC(C)(C)/N=C(\NC#N)NC(C)(C)C.
What is the InChIKey of 1,2-ditert-butyl-3-cyanoguanidine?
The InChIKey is VYAQZHWPRDFCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4/c1-9(2,3)13-8(12-7-11)14-10(4,5)6/h1-6H3,(H2,12,13,14).
What are the key properties of 1,2-ditert-butyl-3-cyanoguanidine?
1,2-ditert-butyl-3-cyanoguanidine has a molecular weight of 196.30 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-3-cyanoguanidine is sourced from PubChem (CID 12738593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).