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

C12H22F3N3S — CID 111997299

IUPAC2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC1CCCC(SC)C1
InChIInChI=1S/C12H22F3N3S/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)
InChIKeyZKCKWODXOUJXPK-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.78
Rot. Bonds4

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

2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111997299) has the molecular formula C12H22F3N3S and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111997299
Molecular FormulaC12H22F3N3S
Molecular Weight297.39 g/mol
Exact Mass297.15
IUPAC Name2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC1CCCC(SC)C1
InChIInChI=1S/C12H22F3N3S/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)
InChIKeyZKCKWODXOUJXPK-UHFFFAOYSA-N
XLogP2.78
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.78
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'}

Analyze 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111997298
1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine
CID 119154206
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide
CID 119154201
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-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528877
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-methylsulfonylethyl)guanidine
CID 111528515
1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528808
tert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate
CID 111994437
2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111985509
N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide
CID 111529367
1-(1-cyclohexylpiperidin-3-yl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111995860

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine (CID 111997299) is 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NC1CCCC(SC)C1.
What is the InChIKey of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is ZKCKWODXOUJXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3S/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).
What are the key properties of 2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 297.39 g/mol, XLogP of 2.78, 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 is sourced from PubChem (CID 111997299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).