1-cyano-2,3-di(propan-2-yl)guanidine

C8H16N4 — CID 2825087

IUPAC1-cyano-2,3-di(propan-2-yl)guanidine
SMILESCC(C)/N=C(\NC#N)NC(C)C
InChIInChI=1S/C8H16N4/c1-6(2)11-8(10-5-9)12-7(3)4/h6-7H,1-4H3,(H2,10,11,12)
InChIKeyXTWBQKHPKUSVPL-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.82
Rot. Bonds2

About 1-cyano-2,3-di(propan-2-yl)guanidine

1-cyano-2,3-di(propan-2-yl)guanidine (PubChem CID 2825087) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-cyano-2,3-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name1-cyano-2,3-di(propan-2-yl)guanidine
PubChem CID2825087
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name1-cyano-2,3-di(propan-2-yl)guanidine
SMILESCC(C)/N=C(\NC#N)NC(C)C
InChIInChI=1S/C8H16N4/c1-6(2)11-8(10-5-9)12-7(3)4/h6-7H,1-4H3,(H2,10,11,12)
InChIKeyXTWBQKHPKUSVPL-UHFFFAOYSA-N
XLogP0.82
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.82
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-cyano-2,3-di(propan-2-yl)guanidine?
The IUPAC name of 1-cyano-2,3-di(propan-2-yl)guanidine (CID 2825087) is 1-cyano-2,3-di(propan-2-yl)guanidine.
What is the SMILES notation for 1-cyano-2,3-di(propan-2-yl)guanidine?
The canonical SMILES for 1-cyano-2,3-di(propan-2-yl)guanidine is CC(C)/N=C(\NC#N)NC(C)C.
What is the InChIKey of 1-cyano-2,3-di(propan-2-yl)guanidine?
The InChIKey is XTWBQKHPKUSVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-6(2)11-8(10-5-9)12-7(3)4/h6-7H,1-4H3,(H2,10,11,12).
What are the key properties of 1-cyano-2,3-di(propan-2-yl)guanidine?
1-cyano-2,3-di(propan-2-yl)guanidine has a molecular weight of 168.24 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 2825087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).