1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine

C18H32N4O2S2 — CID 111637114

IUPAC1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2cccs2)CCCCC1)NCCCNS(C)(=O)=O
InChIInChI=1S/C18H32N4O2S2/c1-3-19-17(20-12-8-13-22-26(2,23)24)21-15-18(10-5-4-6-11-18)16-9-7-14-25-16/h7,9,14,22H,3-6,8,10-13,15H2,1-2H3,(H2,19,20,21)
InChIKeyHFENZQJQONGURK-UHFFFAOYSA-N
MW400.61 g/mol
LogP2.44
Rot. Bonds9

About 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine

1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine (PubChem CID 111637114) has the molecular formula C18H32N4O2S2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
PubChem CID111637114
Molecular FormulaC18H32N4O2S2
Molecular Weight400.61 g/mol
Exact Mass400.20
IUPAC Name1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2cccs2)CCCCC1)NCCCNS(C)(=O)=O
InChIInChI=1S/C18H32N4O2S2/c1-3-19-17(20-12-8-13-22-26(2,23)24)21-15-18(10-5-4-6-11-18)16-9-7-14-25-16/h7,9,14,22H,3-6,8,10-13,15H2,1-2H3,(H2,19,20,21)
InChIKeyHFENZQJQONGURK-UHFFFAOYSA-N
XLogP2.44
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 52.44
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

N-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111637285
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637183
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637267
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637231
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687496
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852540
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011911
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852539
1-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111637218
N-ethyl-2-[[ethylamino-[(1-thiophen-2-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111637219
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852474
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257389

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine (CID 111637114) is 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine is CCN/C(=N\CC1(c2cccs2)CCCCC1)NCCCNS(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine?
The InChIKey is HFENZQJQONGURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S2/c1-3-19-17(20-12-8-13-22-26(2,23)24)21-15-18(10-5-4-6-11-18)16-9-7-14-25-16/h7,9,14,22H,3-6,8,10-13,15H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine?
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine has a molecular weight of 400.61 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111637114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).