1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine

C19H36N4O2S2 — CID 109439679

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC2(N3CCOCC3)CCSC2)C1
InChIInChI=1S/C19H36N4O2S2/c1-3-27(24)17-6-4-5-16(13-17)22-18(20-2)21-14-19(7-12-26-15-19)23-8-10-25-11-9-23/h16-17H,3-15H2,1-2H3,(H2,20,21,22)
InChIKeyFTDDBIBWTBPMLI-UHFFFAOYSA-N
MW416.66 g/mol
LogP1.44
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (PubChem CID 109439679) has the molecular formula C19H36N4O2S2 and a molecular weight of 416.66 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
PubChem CID109439679
Molecular FormulaC19H36N4O2S2
Molecular Weight416.66 g/mol
Exact Mass416.23
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC2(N3CCOCC3)CCSC2)C1
InChIInChI=1S/C19H36N4O2S2/c1-3-27(24)17-6-4-5-16(13-17)22-18(20-2)21-14-19(7-12-26-15-19)23-8-10-25-11-9-23/h16-17H,3-15H2,1-2H3,(H2,20,21,22)
InChIKeyFTDDBIBWTBPMLI-UHFFFAOYSA-N
XLogP1.44
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.66
LogP ≤ 51.44
H-Bond Donors ≤ 52
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

1-cyclohexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110957024
1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine
CID 109436729
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 109438665
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 109441236
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439674
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111160949
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150946
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 109437595
N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111571579
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 109438913

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (CID 109439679) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCC2(N3CCOCC3)CCSC2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The InChIKey is FTDDBIBWTBPMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2S2/c1-3-27(24)17-6-4-5-16(13-17)22-18(20-2)21-14-19(7-12-26-15-19)23-8-10-25-11-9-23/h16-17H,3-15H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine has a molecular weight of 416.66 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 109439679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).