1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine

C12H20ClN3S — CID 111072263

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine
SMILESCC(C)CC/N=C(\N)NCCc1ccc(Cl)s1
InChIInChI=1S/C12H20ClN3S/c1-9(2)5-7-15-12(14)16-8-6-10-3-4-11(13)17-10/h3-4,9H,5-8H2,1-2H3,(H3,14,15,16)
InChIKeyZVNYFBGLWMHYNW-UHFFFAOYSA-N
MW273.83 g/mol
LogP2.89
Rot. Bonds6

About 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine

1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine (PubChem CID 111072263) has the molecular formula C12H20ClN3S and a molecular weight of 273.83 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine
PubChem CID111072263
Molecular FormulaC12H20ClN3S
Molecular Weight273.83 g/mol
Exact Mass273.11
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine
SMILESCC(C)CC/N=C(\N)NCCc1ccc(Cl)s1
InChIInChI=1S/C12H20ClN3S/c1-9(2)5-7-15-12(14)16-8-6-10-3-4-11(13)17-10/h3-4,9H,5-8H2,1-2H3,(H3,14,15,16)
InChIKeyZVNYFBGLWMHYNW-UHFFFAOYSA-N
XLogP2.89
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 52.89
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'}

Analyze 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111098704
1-amino-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 114140187
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine
CID 111814100
(2S)-2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 103630177
N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylpentan-1-amine
CID 102671613
(3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide
CID 106041277
2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111817275
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111809531
2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxypropanamide
CID 115180056
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylsulfanylpropanamide
CID 86996141
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine
CID 109377909

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine (CID 111072263) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine is CC(C)CC/N=C(\N)NCCc1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine?
The InChIKey is ZVNYFBGLWMHYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3S/c1-9(2)5-7-15-12(14)16-8-6-10-3-4-11(13)17-10/h3-4,9H,5-8H2,1-2H3,(H3,14,15,16).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine?
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine has a molecular weight of 273.83 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine is sourced from PubChem (CID 111072263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).