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

C12H20ClN3OS — CID 111896597

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCCc1ccc(Cl)s1
InChIInChI=1S/C12H20ClN3OS/c1-3-17-9-8-16-12(14-2)15-7-6-10-4-5-11(13)18-10/h4-5H,3,6-9H2,1-2H3,(H2,14,15,16)
InChIKeySNNYGMDPXGXDQJ-UHFFFAOYSA-N
MW289.83 g/mol
LogP2.15
Rot. Bonds7

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

1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine (PubChem CID 111896597) has the molecular formula C12H20ClN3OS and a molecular weight of 289.83 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
PubChem CID111896597
Molecular FormulaC12H20ClN3OS
Molecular Weight289.83 g/mol
Exact Mass289.10
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCCc1ccc(Cl)s1
InChIInChI=1S/C12H20ClN3OS/c1-3-17-9-8-16-12(14-2)15-7-6-10-4-5-11(13)18-10/h4-5H,3,6-9H2,1-2H3,(H2,14,15,16)
InChIKeySNNYGMDPXGXDQJ-UHFFFAOYSA-N
XLogP2.15
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine
CID 111895481
1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111239733
1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111149698
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111870022
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119149069
1-(2-ethoxyethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349597
1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111896253
1-[2-(2,6-dichlorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111897065
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214127
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxypropan-1-amine
CID 106046471
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(2-ethoxyethoxy)propanamide
CID 51089322
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265689

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine (CID 111896597) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine is CCOCCN/C(=N\C)NCCc1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The InChIKey is SNNYGMDPXGXDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3OS/c1-3-17-9-8-16-12(14-2)15-7-6-10-4-5-11(13)18-10/h4-5H,3,6-9H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine?
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine has a molecular weight of 289.83 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine is sourced from PubChem (CID 111896597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).