3-amino-1-ethyl-2-phenyl-1-(thiophen-2-ylmethyl)guanidine

C14H18N4S — CID 116514467

IUPAC3-amino-1-ethyl-2-phenyl-1-(thiophen-2-ylmethyl)guanidine
SMILESCCN(Cc1cccs1)/C(=N/c1ccccc1)NN
InChIInChI=1S/C14H18N4S/c1-2-18(11-13-9-6-10-19-13)14(17-15)16-12-7-4-3-5-8-12/h3-10H,2,11,15H2,1H3,(H,16,17)
InChIKeyIUTMCHRIXVVKSG-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.72
Rot. Bonds4

About 3-amino-1-ethyl-2-phenyl-1-(thiophen-2-ylmethyl)guanidine

3-amino-1-ethyl-2-phenyl-1-(thiophen-2-ylmethyl)guanidine (PubChem CID 116514467) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-amino-1-ethyl-2-phenyl-1-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name3-amino-1-ethyl-2-phenyl-1-(thiophen-2-ylmethyl)guanidine
PubChem CID116514467
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name3-amino-1-ethyl-2-phenyl-1-(thiophen-2-ylmethyl)guanidine
SMILESCCN(Cc1cccs1)/C(=N/c1ccccc1)NN
InChIInChI=1S/C14H18N4S/c1-2-18(11-13-9-6-10-19-13)14(17-15)16-12-7-4-3-5-8-12/h3-10H,2,11,15H2,1H3,(H,16,17)
InChIKeyIUTMCHRIXVVKSG-UHFFFAOYSA-N
XLogP2.72
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-ethyl-2-phenyl-1-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 3-amino-1-ethyl-2-phenyl-1-(thiophen-2-ylmethyl)guanidine (CID 116514467) is 3-amino-1-ethyl-2-phenyl-1-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 3-amino-1-ethyl-2-phenyl-1-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 3-amino-1-ethyl-2-phenyl-1-(thiophen-2-ylmethyl)guanidine is CCN(Cc1cccs1)/C(=N/c1ccccc1)NN.
What is the InChIKey of 3-amino-1-ethyl-2-phenyl-1-(thiophen-2-ylmethyl)guanidine?
The InChIKey is IUTMCHRIXVVKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-2-18(11-13-9-6-10-19-13)14(17-15)16-12-7-4-3-5-8-12/h3-10H,2,11,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-1-ethyl-2-phenyl-1-(thiophen-2-ylmethyl)guanidine?
3-amino-1-ethyl-2-phenyl-1-(thiophen-2-ylmethyl)guanidine has a molecular weight of 274.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-ethyl-2-phenyl-1-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 116514467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).