2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine

C19H34N4O3S2 — CID 109476854

IUPAC2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)s1)NCC1(CCO)CCCCC1
InChIInChI=1S/C19H34N4O3S2/c1-4-20-18(22-15-19(12-13-24)10-6-5-7-11-19)21-14-16-8-9-17(27-16)28(25,26)23(2)3/h8-9,24H,4-7,10-15H2,1-3H3,(H2,20,21,22)
InChIKeyFQJWQANBAXPVKU-UHFFFAOYSA-N
MW430.64 g/mol
LogP2.39
Rot. Bonds9

About 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine

2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine (PubChem CID 109476854) has the molecular formula C19H34N4O3S2 and a molecular weight of 430.64 g/mol. Its IUPAC name is 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
PubChem CID109476854
Molecular FormulaC19H34N4O3S2
Molecular Weight430.64 g/mol
Exact Mass430.21
IUPAC Name2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)s1)NCC1(CCO)CCCCC1
InChIInChI=1S/C19H34N4O3S2/c1-4-20-18(22-15-19(12-13-24)10-6-5-7-11-19)21-14-16-8-9-17(27-16)28(25,26)23(2)3/h8-9,24H,4-7,10-15H2,1-3H3,(H2,20,21,22)
InChIKeyFQJWQANBAXPVKU-UHFFFAOYSA-N
XLogP2.39
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109476853
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 109477212
1-cyclohexyl-2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-ethylguanidine
CID 110957332
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128758
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609663
1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111292285
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477183
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477416
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 109470421
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111181897
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476525
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937479

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The IUPAC name of 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine (CID 109476854) is 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine.
What is the SMILES notation for 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The canonical SMILES for 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)s1)NCC1(CCO)CCCCC1.
What is the InChIKey of 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The InChIKey is FQJWQANBAXPVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3S2/c1-4-20-18(22-15-19(12-13-24)10-6-5-7-11-19)21-14-16-8-9-17(27-16)28(25,26)23(2)3/h8-9,24H,4-7,10-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine has a molecular weight of 430.64 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine is sourced from PubChem (CID 109476854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).