1-but-3-en-2-ylideneguanidine

C5H9N3 — CID 123765646

IUPAC1-but-3-en-2-ylideneguanidine
SMILES[H]/N=C(\N)N=C(C)C=C
InChIInChI=1S/C5H9N3/c1-3-4(2)8-5(6)7/h3H,1H2,2H3,(H3,6,7)
InChIKeyZHHBXXCDJFQJPH-UHFFFAOYSA-N
MW111.15 g/mol
LogP0.53
Rot. Bonds1

About 1-but-3-en-2-ylideneguanidine

1-but-3-en-2-ylideneguanidine (PubChem CID 123765646) has the molecular formula C5H9N3 and a molecular weight of 111.15 g/mol. Its IUPAC name is 1-but-3-en-2-ylideneguanidine.

Molecular Properties

Compound Name1-but-3-en-2-ylideneguanidine
PubChem CID123765646
Molecular FormulaC5H9N3
Molecular Weight111.15 g/mol
Exact Mass111.08
IUPAC Name1-but-3-en-2-ylideneguanidine
SMILES[H]/N=C(\N)N=C(C)C=C
InChIInChI=1S/C5H9N3/c1-3-4(2)8-5(6)7/h3H,1H2,2H3,(H3,6,7)
InChIKeyZHHBXXCDJFQJPH-UHFFFAOYSA-N
XLogP0.53
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.15
LogP ≤ 50.53
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-[(Z)-4-iodobut-3-en-2-ylidene]ethanimidamide
CID 89164802
2-Methyliminobut-3-enimidamide
CID 89684219
N-(2-iminopropyl)but-3-en-2-imine
CID 123357717
methyl N-but-3-en-2-ylidenecarbamimidate
CID 123463086
N'-methyl-2-methyliminobut-3-enimidamide
CID 123747287
(1Z)-1-but-3-en-2-ylidene-2-methylguanidine
CID 141871147
1-[(Z)-but-3-en-2-ylideneamino]ethenamine
CID 142524946
N-but-3-en-2-ylidenemethanimidamide
CID 143403077
N-[(Z)-pent-3-en-2-ylidene]ethanimidamide
CID 143830339
N-but-3-en-2-ylideneethanimidamide
CID 143838508
N-but-3-en-2-ylidenemethanimidamide;ethane
CID 144132242
N-pent-1-en-3-ylidenemethanimidamide
CID 148427915

Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-ylideneguanidine?
The IUPAC name of 1-but-3-en-2-ylideneguanidine (CID 123765646) is 1-but-3-en-2-ylideneguanidine.
What is the SMILES notation for 1-but-3-en-2-ylideneguanidine?
The canonical SMILES for 1-but-3-en-2-ylideneguanidine is [H]/N=C(\N)N=C(C)C=C.
What is the InChIKey of 1-but-3-en-2-ylideneguanidine?
The InChIKey is ZHHBXXCDJFQJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3/c1-3-4(2)8-5(6)7/h3H,1H2,2H3,(H3,6,7).
What are the key properties of 1-but-3-en-2-ylideneguanidine?
1-but-3-en-2-ylideneguanidine has a molecular weight of 111.15 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-ylideneguanidine is sourced from PubChem (CID 123765646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).