1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine

C12H20N4O2S2 — CID 111962285

IUPAC1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NC1CC1C
InChIInChI=1S/C12H20N4O2S2/c1-3-14-12(16-10-6-8(10)2)15-7-9-4-5-11(19-9)20(13,17)18/h4-5,8,10H,3,6-7H2,1-2H3,(H2,13,17,18)(H2,14,15,16)
InChIKeyZHCVPCGIOGRUSS-UHFFFAOYSA-N
MW316.45 g/mol
LogP0.86
Rot. Bonds5

About 1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine

1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine (PubChem CID 111962285) has the molecular formula C12H20N4O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
PubChem CID111962285
Molecular FormulaC12H20N4O2S2
Molecular Weight316.45 g/mol
Exact Mass316.10
IUPAC Name1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NC1CC1C
InChIInChI=1S/C12H20N4O2S2/c1-3-14-12(16-10-6-8(10)2)15-7-9-4-5-11(19-9)20(13,17)18/h4-5,8,10H,3,6-7H2,1-2H3,(H2,13,17,18)(H2,14,15,16)
InChIKeyZHCVPCGIOGRUSS-UHFFFAOYSA-N
XLogP0.86
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 50.86
H-Bond Donors ≤ 53
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

1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111528350
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111897471
1-(3-cyclopentylpropyl)-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111946791
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111390951
1-(3-ethoxypropyl)-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111221962
1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111005731
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111920913
1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111292285
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111310804
1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111962290
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111961390
1-cyclohexyl-2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-ethylguanidine
CID 110957332

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine (CID 111962285) is 1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NC1CC1C.
What is the InChIKey of 1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The InChIKey is ZHCVPCGIOGRUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S2/c1-3-14-12(16-10-6-8(10)2)15-7-9-4-5-11(19-9)20(13,17)18/h4-5,8,10H,3,6-7H2,1-2H3,(H2,13,17,18)(H2,14,15,16).
What are the key properties of 1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine has a molecular weight of 316.45 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111962285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).