2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C12H23F3IN3S — CID 111997298

IUPAC2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NC1CCCC(SC)C1.I
InChIInChI=1S/C12H22F3N3S.HI/c1-16-11(17-7-6-12(13,14)15)18-9-4-3-5-10(8-9)19-2;/h9-10H,3-8H2,1-2H3,(H2,16,17,18);1H
InChIKeyCIWOEKNPAYJQJX-UHFFFAOYSA-N
MW425.30 g/mol
LogP3.40
Rot. Bonds4

About 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111997298) has the molecular formula C12H23F3IN3S and a molecular weight of 425.30 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111997298
Molecular FormulaC12H23F3IN3S
Molecular Weight425.30 g/mol
Exact Mass425.06
IUPAC Name2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NC1CCCC(SC)C1.I
InChIInChI=1S/C12H22F3N3S.HI/c1-16-11(17-7-6-12(13,14)15)18-9-4-3-5-10(8-9)19-2;/h9-10H,3-8H2,1-2H3,(H2,16,17,18);1H
InChIKeyCIWOEKNPAYJQJX-UHFFFAOYSA-N
XLogP3.40
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111997299
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide
CID 119154201
1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine
CID 119154206
2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778538
1-(3,5-dimethylcyclohexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111997032
1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528808
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528877
1-(1-cyclohexylpiperidin-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111995860
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-methylsulfonylethyl)guanidine
CID 111528515
tert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate
CID 111994437
1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530752
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111995900

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111997298) is 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NC1CCCC(SC)C1.I.
What is the InChIKey of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is CIWOEKNPAYJQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3S.HI/c1-16-11(17-7-6-12(13,14)15)18-9-4-3-5-10(8-9)19-2;/h9-10H,3-8H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 425.30 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111997298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).