1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine

C11H15N3S — CID 111260173

IUPAC1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine
SMILESC#CCN/C(=N/Cc1cccs1)NCC
InChIInChI=1S/C11H15N3S/c1-3-7-13-11(12-4-2)14-9-10-6-5-8-15-10/h1,5-6,8H,4,7,9H2,2H3,(H2,12,13,14)
InChIKeyCHBWWYVVVAXSIQ-UHFFFAOYSA-N
MW221.33 g/mol
LogP1.44
Rot. Bonds4

About 1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine

1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111260173) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111260173
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine
SMILESC#CCN/C(=N/Cc1cccs1)NCC
InChIInChI=1S/C11H15N3S/c1-3-7-13-11(12-4-2)14-9-10-6-5-8-15-10/h1,5-6,8H,4,7,9H2,2H3,(H2,12,13,14)
InChIKeyCHBWWYVVVAXSIQ-UHFFFAOYSA-N
XLogP1.44
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 51.44
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-3-propyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111225400
1-amino-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 116513135
1-ethyl-3-(2-methylpropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111178780
1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 110974619
1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111965631
1-ethyl-3-(2-pyrazol-1-ylethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111260333
3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111259245
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 109469720
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109417753
1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259772
1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111260313

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine (CID 111260173) is 1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine is C#CCN/C(=N/Cc1cccs1)NCC.
What is the InChIKey of 1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is CHBWWYVVVAXSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-3-7-13-11(12-4-2)14-9-10-6-5-8-15-10/h1,5-6,8H,4,7,9H2,2H3,(H2,12,13,14).
What are the key properties of 1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine?
1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 221.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111260173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).