2-tert-butyl-1-methylidene-3-[(Z)-prop-1-enyl]guanidine

C9H17N3 — CID 166686738

IUPAC2-tert-butyl-1-methylidene-3-[(Z)-prop-1-enyl]guanidine
SMILESC=N/C(=N\C(C)(C)C)N/C=C\C
InChIInChI=1S/C9H17N3/c1-6-7-11-8(10-5)12-9(2,3)4/h6-7H,5H2,1-4H3,(H,11,12)/b7-6-
InChIKeyUNYRRNURVFHHTN-SREVYHEPSA-N
MW167.26 g/mol
LogP1.96
Rot. Bonds1

About 2-tert-butyl-1-methylidene-3-[(Z)-prop-1-enyl]guanidine

2-tert-butyl-1-methylidene-3-[(Z)-prop-1-enyl]guanidine (PubChem CID 166686738) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 2-tert-butyl-1-methylidene-3-[(Z)-prop-1-enyl]guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-methylidene-3-[(Z)-prop-1-enyl]guanidine
PubChem CID166686738
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name2-tert-butyl-1-methylidene-3-[(Z)-prop-1-enyl]guanidine
SMILESC=N/C(=N\C(C)(C)C)N/C=C\C
InChIInChI=1S/C9H17N3/c1-6-7-11-8(10-5)12-9(2,3)4/h6-7H,5H2,1-4H3,(H,11,12)/b7-6-
InChIKeyUNYRRNURVFHHTN-SREVYHEPSA-N
XLogP1.96
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.96
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-methylidene-3-[(Z)-prop-1-enyl]guanidine?
The IUPAC name of 2-tert-butyl-1-methylidene-3-[(Z)-prop-1-enyl]guanidine (CID 166686738) is 2-tert-butyl-1-methylidene-3-[(Z)-prop-1-enyl]guanidine.
What is the SMILES notation for 2-tert-butyl-1-methylidene-3-[(Z)-prop-1-enyl]guanidine?
The canonical SMILES for 2-tert-butyl-1-methylidene-3-[(Z)-prop-1-enyl]guanidine is C=N/C(=N\C(C)(C)C)N/C=C\C.
What is the InChIKey of 2-tert-butyl-1-methylidene-3-[(Z)-prop-1-enyl]guanidine?
The InChIKey is UNYRRNURVFHHTN-SREVYHEPSA-N. The full InChI is InChI=1S/C9H17N3/c1-6-7-11-8(10-5)12-9(2,3)4/h6-7H,5H2,1-4H3,(H,11,12)/b7-6-.
What are the key properties of 2-tert-butyl-1-methylidene-3-[(Z)-prop-1-enyl]guanidine?
2-tert-butyl-1-methylidene-3-[(Z)-prop-1-enyl]guanidine has a molecular weight of 167.26 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-methylidene-3-[(Z)-prop-1-enyl]guanidine is sourced from PubChem (CID 166686738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).