2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

C19H35IN4O2S — CID 109440802

IUPAC2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1c(C)noc1C)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H34N4O2S.HI/c1-6-20-19(21-12-13(3)18-14(4)23-25-15(18)5)22-16-9-8-10-17(11-16)26(24)7-2;/h13,16-17H,6-12H2,1-5H3,(H2,20,21,22);1H
InChIKeyDNLHGAOHTMPETG-UHFFFAOYSA-N
MW510.49 g/mol
LogP3.65
Rot. Bonds7

About 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (PubChem CID 109440802) has the molecular formula C19H35IN4O2S and a molecular weight of 510.49 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
PubChem CID109440802
Molecular FormulaC19H35IN4O2S
Molecular Weight510.49 g/mol
Exact Mass510.15
IUPAC Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1c(C)noc1C)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H34N4O2S.HI/c1-6-20-19(21-12-13(3)18-14(4)23-25-15(18)5)22-16-9-8-10-17(11-16)26(24)7-2;/h13,16-17H,6-12H2,1-5H3,(H2,20,21,22);1H
InChIKeyDNLHGAOHTMPETG-UHFFFAOYSA-N
XLogP3.65
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109438567
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438768
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 109437875
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
CID 109438691
methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 109437272
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine
CID 109439737
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 109441033
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 109438733
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109438506
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide
CID 109437985
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109438738

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (CID 109440802) is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1c(C)noc1C)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The InChIKey is DNLHGAOHTMPETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2S.HI/c1-6-20-19(21-12-13(3)18-14(4)23-25-15(18)5)22-16-9-8-10-17(11-16)26(24)7-2;/h13,16-17H,6-12H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide has a molecular weight of 510.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 109440802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).