1-butan-2-ylideneguanidine

C5H11N3 — CID 161053722

IUPAC1-butan-2-ylideneguanidine
SMILES[H]/N=C(\N)N=C(C)CC
InChIInChI=1S/C5H11N3/c1-3-4(2)8-5(6)7/h3H2,1-2H3,(H3,6,7)
InChIKeyUCLVYWQXXDDUBB-UHFFFAOYSA-N
MW113.16 g/mol
LogP0.75
Rot. Bonds1

About 1-butan-2-ylideneguanidine

1-butan-2-ylideneguanidine (PubChem CID 161053722) has the molecular formula C5H11N3 and a molecular weight of 113.16 g/mol. Its IUPAC name is 1-butan-2-ylideneguanidine.

Molecular Properties

Compound Name1-butan-2-ylideneguanidine
PubChem CID161053722
Molecular FormulaC5H11N3
Molecular Weight113.16 g/mol
Exact Mass113.10
IUPAC Name1-butan-2-ylideneguanidine
SMILES[H]/N=C(\N)N=C(C)CC
InChIInChI=1S/C5H11N3/c1-3-4(2)8-5(6)7/h3H2,1-2H3,(H3,6,7)
InChIKeyUCLVYWQXXDDUBB-UHFFFAOYSA-N
XLogP0.75
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-carbamimidoylethanimidamide
CID 20603119
N'-propanimidoylpropanimidamide
CID 58804639
2-carbamimidoyl-1,1-dimethylguanidine;ethanol;hydrochloride
CID 176531718
N-(1-aminopropylidene)carbamimidoyl chloride
CID 90999184
[(E)-butan-2-ylideneamino] ethanimidate
CID 11587574
butyl N'-carbamimidoylcarbamimidothioate;hydrobromide
CID 176518902
2-carbamimidoyl-1-ethyl-1-propylguanidine;hydrochloride
CID 176546682
2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride
CID 176530565
1-tert-butyl-2-carbamimidoyl-1-propylguanidine
CID 176525603
ethanimidamide;guanidine
CID 160661984
methanamine;propanimidamide
CID 158653796
2-carbamimidoyl-1-methyl-1-tridecylguanidine;hydrochloride
CID 176529990

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylideneguanidine?
The IUPAC name of 1-butan-2-ylideneguanidine (CID 161053722) is 1-butan-2-ylideneguanidine.
What is the SMILES notation for 1-butan-2-ylideneguanidine?
The canonical SMILES for 1-butan-2-ylideneguanidine is [H]/N=C(\N)N=C(C)CC.
What is the InChIKey of 1-butan-2-ylideneguanidine?
The InChIKey is UCLVYWQXXDDUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3/c1-3-4(2)8-5(6)7/h3H2,1-2H3,(H3,6,7).
What are the key properties of 1-butan-2-ylideneguanidine?
1-butan-2-ylideneguanidine has a molecular weight of 113.16 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylideneguanidine is sourced from PubChem (CID 161053722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).