1-(3-methanimidoylbut-3-en-2-ylidene)-2-methylguanidine

C7H12N4 — CID 123756417

IUPAC1-(3-methanimidoylbut-3-en-2-ylidene)-2-methylguanidine
SMILES[H]/N=C/C(=C)C(C)=N/C(N)=N/C
InChIInChI=1S/C7H12N4/c1-5(4-8)6(2)11-7(9)10-3/h4,8H,1H2,2-3H3,(H2,9,10)/b8-4+,11-6?
InChIKeyFMHADKWNKXNGTM-NDMNCBSBSA-N
MW152.20 g/mol
LogP0.60
Rot. Bonds2

About 1-(3-methanimidoylbut-3-en-2-ylidene)-2-methylguanidine

1-(3-methanimidoylbut-3-en-2-ylidene)-2-methylguanidine (PubChem CID 123756417) has the molecular formula C7H12N4 and a molecular weight of 152.20 g/mol. Its IUPAC name is 1-(3-methanimidoylbut-3-en-2-ylidene)-2-methylguanidine.

Molecular Properties

Compound Name1-(3-methanimidoylbut-3-en-2-ylidene)-2-methylguanidine
PubChem CID123756417
Molecular FormulaC7H12N4
Molecular Weight152.20 g/mol
Exact Mass152.11
IUPAC Name1-(3-methanimidoylbut-3-en-2-ylidene)-2-methylguanidine
SMILES[H]/N=C/C(=C)C(C)=N/C(N)=N/C
InChIInChI=1S/C7H12N4/c1-5(4-8)6(2)11-7(9)10-3/h4,8H,1H2,2-3H3,(H2,9,10)/b8-4+,11-6?
InChIKeyFMHADKWNKXNGTM-NDMNCBSBSA-N
XLogP0.60
TPSA74.59 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-methylbut-3-en-2-ylidene)methanimidamide
CID 90127063
4-N-ethylidene-3-methylbut-3-ene-2,4-diimine
CID 91293252
N-(2-methylidenebutylidene)ethanimidamide
CID 123350052
1-[(3E)-3-[(ethylideneamino)methylidene]pentan-2-ylidene]-2-methylguanidine
CID 123350735
2-Methylidenebutane-1,3-diimine
CID 123748427
N'-methyl-N-(2-methylidenebutylidene)methanimidamide
CID 137390860
ethane;N'-ethyl-N-(3-methylbut-3-en-2-ylidene)methanimidamide
CID 142218579
(1Z)-2-methyl-1-(2-methylprop-2-enylidene)guanidine
CID 144628674
N'-ethyl-N-(3-methylbut-3-en-2-ylidene)methanimidamide
CID 142218580
N-(2-methylidenebutylidene)methanimidamide
CID 143879593
(Z)-4-N-ethylidene-3-methylbut-3-ene-2,4-diimine
CID 143985555

Frequently Asked Questions

What is the IUPAC name of 1-(3-methanimidoylbut-3-en-2-ylidene)-2-methylguanidine?
The IUPAC name of 1-(3-methanimidoylbut-3-en-2-ylidene)-2-methylguanidine (CID 123756417) is 1-(3-methanimidoylbut-3-en-2-ylidene)-2-methylguanidine.
What is the SMILES notation for 1-(3-methanimidoylbut-3-en-2-ylidene)-2-methylguanidine?
The canonical SMILES for 1-(3-methanimidoylbut-3-en-2-ylidene)-2-methylguanidine is [H]/N=C/C(=C)C(C)=N/C(N)=N/C.
What is the InChIKey of 1-(3-methanimidoylbut-3-en-2-ylidene)-2-methylguanidine?
The InChIKey is FMHADKWNKXNGTM-NDMNCBSBSA-N. The full InChI is InChI=1S/C7H12N4/c1-5(4-8)6(2)11-7(9)10-3/h4,8H,1H2,2-3H3,(H2,9,10)/b8-4+,11-6?.
What are the key properties of 1-(3-methanimidoylbut-3-en-2-ylidene)-2-methylguanidine?
1-(3-methanimidoylbut-3-en-2-ylidene)-2-methylguanidine has a molecular weight of 152.20 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methanimidoylbut-3-en-2-ylidene)-2-methylguanidine is sourced from PubChem (CID 123756417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).