1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C17H22ClN3O2S2 — CID 111613688

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCCc1ccc(Cl)s1
InChIInChI=1S/C17H22ClN3O2S2/c1-19-17(21-12-10-14-5-8-16(18)24-14)20-11-9-13-3-6-15(7-4-13)25(2,22)23/h3-8H,9-12H2,1-2H3,(H2,19,20,21)
InChIKeyNCTVQSSTIAXJLT-UHFFFAOYSA-N
MW399.97 g/mol
LogP2.76
Rot. Bonds7

About 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111613688) has the molecular formula C17H22ClN3O2S2 and a molecular weight of 399.97 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111613688
Molecular FormulaC17H22ClN3O2S2
Molecular Weight399.97 g/mol
Exact Mass399.08
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCCc1ccc(Cl)s1
InChIInChI=1S/C17H22ClN3O2S2/c1-19-17(21-12-10-14-5-8-16(18)24-14)20-11-9-13-3-6-15(7-4-13)25(2,22)23/h3-8H,9-12H2,1-2H3,(H2,19,20,21)
InChIKeyNCTVQSSTIAXJLT-UHFFFAOYSA-N
XLogP2.76
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111614585
1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111149698
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349710
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214127
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111892084
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111169818
2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide
CID 111614337
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111835911
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111169817
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119149069
1-(2-ethoxyethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614093
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614160

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111613688) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCCc1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is NCTVQSSTIAXJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2S2/c1-19-17(21-12-10-14-5-8-16(18)24-14)20-11-9-13-3-6-15(7-4-13)25(2,22)23/h3-8H,9-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 399.97 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111613688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).