1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine

C16H28N4O2S2 — CID 111786275

IUPAC1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCCSc1ccccc1
InChIInChI=1S/C16H28N4O2S2/c1-5-17-15(19-13-16(2,3)20-24(4,21)22)18-11-12-23-14-9-7-6-8-10-14/h6-10,20H,5,11-13H2,1-4H3,(H2,17,18,19)
InChIKeyZITJSFXDGJBQPO-UHFFFAOYSA-N
MW372.56 g/mol
LogP1.66
Rot. Bonds9

About 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine

1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111786275) has the molecular formula C16H28N4O2S2 and a molecular weight of 372.56 g/mol. Its IUPAC name is 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111786275
Molecular FormulaC16H28N4O2S2
Molecular Weight372.56 g/mol
Exact Mass372.17
IUPAC Name1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCCSc1ccccc1
InChIInChI=1S/C16H28N4O2S2/c1-5-17-15(19-13-16(2,3)20-24(4,21)22)18-11-12-23-14-9-7-6-8-10-14/h6-10,20H,5,11-13H2,1-4H3,(H2,17,18,19)
InChIKeyZITJSFXDGJBQPO-UHFFFAOYSA-N
XLogP1.66
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine
CID 111786233
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111784140
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111606225
1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373262
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372486
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111782044
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111654200
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111785840
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111781443
1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
CID 111634906
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372898

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine (CID 111786275) is 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine is CCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCCSc1ccccc1.
What is the InChIKey of 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is ZITJSFXDGJBQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S2/c1-5-17-15(19-13-16(2,3)20-24(4,21)22)18-11-12-23-14-9-7-6-8-10-14/h6-10,20H,5,11-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine?
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 372.56 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111786275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).