1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine

C12H20ClN3S — CID 111149698

IUPAC1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCCc1ccc(Cl)s1
InChIInChI=1S/C12H20ClN3S/c1-3-4-8-15-12(14-2)16-9-7-10-5-6-11(13)17-10/h5-6H,3-4,7-9H2,1-2H3,(H2,14,15,16)
InChIKeyCOKYCGLYQHMOLG-UHFFFAOYSA-N
MW273.83 g/mol
LogP2.91
Rot. Bonds6

About 1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine

1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine (PubChem CID 111149698) has the molecular formula C12H20ClN3S and a molecular weight of 273.83 g/mol. Its IUPAC name is 1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
PubChem CID111149698
Molecular FormulaC12H20ClN3S
Molecular Weight273.83 g/mol
Exact Mass273.11
IUPAC Name1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCCc1ccc(Cl)s1
InChIInChI=1S/C12H20ClN3S/c1-3-4-8-15-12(14-2)16-9-7-10-5-6-11(13)17-10/h5-6H,3-4,7-9H2,1-2H3,(H2,14,15,16)
InChIKeyCOKYCGLYQHMOLG-UHFFFAOYSA-N
XLogP2.91
TPSA36.42 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 ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine 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-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111239733
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111896597
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119149069
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906139
2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111150383
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111870022
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265689
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613688
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111072329
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine
CID 110957680
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214127
1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111150137

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine (CID 111149698) is 1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine is CCCCN/C(=N\C)NCCc1ccc(Cl)s1.
What is the InChIKey of 1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine?
The InChIKey is COKYCGLYQHMOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3S/c1-3-4-8-15-12(14-2)16-9-7-10-5-6-11(13)17-10/h5-6H,3-4,7-9H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine?
1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine has a molecular weight of 273.83 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111149698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).