1-methylidene-3-prop-1-en-2-yl-2-prop-2-ynylguanidine

C8H11N3 — CID 123436599

IUPAC1-methylidene-3-prop-1-en-2-yl-2-prop-2-ynylguanidine
SMILESC#CC/N=C(\N=C)NC(=C)C
InChIInChI=1S/C8H11N3/c1-5-6-10-8(9-4)11-7(2)3/h1H,2,4,6H2,3H3,(H,10,11)
InChIKeyZNIJKBDSBDPNKL-UHFFFAOYSA-N
MW149.20 g/mol
LogP0.80
Rot. Bonds2

About 1-methylidene-3-prop-1-en-2-yl-2-prop-2-ynylguanidine

1-methylidene-3-prop-1-en-2-yl-2-prop-2-ynylguanidine (PubChem CID 123436599) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 1-methylidene-3-prop-1-en-2-yl-2-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-methylidene-3-prop-1-en-2-yl-2-prop-2-ynylguanidine
PubChem CID123436599
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name1-methylidene-3-prop-1-en-2-yl-2-prop-2-ynylguanidine
SMILESC#CC/N=C(\N=C)NC(=C)C
InChIInChI=1S/C8H11N3/c1-5-6-10-8(9-4)11-7(2)3/h1H,2,4,6H2,3H3,(H,10,11)
InChIKeyZNIJKBDSBDPNKL-UHFFFAOYSA-N
XLogP0.80
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methylidene-3-prop-1-en-2-yl-2-prop-2-ynylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methylidene-3-prop-1-en-2-yl-2-prop-2-ynylguanidine?
The IUPAC name of 1-methylidene-3-prop-1-en-2-yl-2-prop-2-ynylguanidine (CID 123436599) is 1-methylidene-3-prop-1-en-2-yl-2-prop-2-ynylguanidine.
What is the SMILES notation for 1-methylidene-3-prop-1-en-2-yl-2-prop-2-ynylguanidine?
The canonical SMILES for 1-methylidene-3-prop-1-en-2-yl-2-prop-2-ynylguanidine is C#CC/N=C(\N=C)NC(=C)C.
What is the InChIKey of 1-methylidene-3-prop-1-en-2-yl-2-prop-2-ynylguanidine?
The InChIKey is ZNIJKBDSBDPNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-5-6-10-8(9-4)11-7(2)3/h1H,2,4,6H2,3H3,(H,10,11).
What are the key properties of 1-methylidene-3-prop-1-en-2-yl-2-prop-2-ynylguanidine?
1-methylidene-3-prop-1-en-2-yl-2-prop-2-ynylguanidine has a molecular weight of 149.20 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-3-prop-1-en-2-yl-2-prop-2-ynylguanidine is sourced from PubChem (CID 123436599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).