1-isocyano-2-methyl-3-propan-2-ylguanidine

C6H12N4 — CID 20600807

IUPAC1-isocyano-2-methyl-3-propan-2-ylguanidine
SMILES[C-]#[N+]N/C(=N\C)NC(C)C
InChIInChI=1S/C6H12N4/c1-5(2)9-6(7-3)10-8-4/h5H,1-3H3,(H2,7,9,10)
InChIKeyHMVKIFRCUUTERL-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.39
Rot. Bonds1

About 1-isocyano-2-methyl-3-propan-2-ylguanidine

1-isocyano-2-methyl-3-propan-2-ylguanidine (PubChem CID 20600807) has the molecular formula C6H12N4 and a molecular weight of 140.19 g/mol. Its IUPAC name is 1-isocyano-2-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-isocyano-2-methyl-3-propan-2-ylguanidine
PubChem CID20600807
Molecular FormulaC6H12N4
Molecular Weight140.19 g/mol
Exact Mass140.11
IUPAC Name1-isocyano-2-methyl-3-propan-2-ylguanidine
SMILES[C-]#[N+]N/C(=N\C)NC(C)C
InChIInChI=1S/C6H12N4/c1-5(2)9-6(7-3)10-8-4/h5H,1-3H3,(H2,7,9,10)
InChIKeyHMVKIFRCUUTERL-UHFFFAOYSA-N
XLogP0.39
TPSA40.78 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyano-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-isocyano-2-methyl-3-propan-2-ylguanidine (CID 20600807) is 1-isocyano-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-isocyano-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-isocyano-2-methyl-3-propan-2-ylguanidine is [C-]#[N+]N/C(=N\C)NC(C)C.
What is the InChIKey of 1-isocyano-2-methyl-3-propan-2-ylguanidine?
The InChIKey is HMVKIFRCUUTERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4/c1-5(2)9-6(7-3)10-8-4/h5H,1-3H3,(H2,7,9,10).
What are the key properties of 1-isocyano-2-methyl-3-propan-2-ylguanidine?
1-isocyano-2-methyl-3-propan-2-ylguanidine has a molecular weight of 140.19 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2-methyl-3-propan-2-ylguanidine is sourced from PubChem (CID 20600807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).