2-methyl-1-(2-methylcyclopropyl)-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine

C9H16F3N3S — CID 119151727

IUPAC2-methyl-1-(2-methylcyclopropyl)-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine
SMILESC/N=C(\NCCSC(F)(F)F)NC1CC1C
InChIInChI=1S/C9H16F3N3S/c1-6-5-7(6)15-8(13-2)14-3-4-16-9(10,11)12/h6-7H,3-5H2,1-2H3,(H2,13,14,15)
InChIKeyCXEFWCRXNIWHOK-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.81
Rot. Bonds4

About 2-methyl-1-(2-methylcyclopropyl)-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine

2-methyl-1-(2-methylcyclopropyl)-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine (PubChem CID 119151727) has the molecular formula C9H16F3N3S and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-methyl-1-(2-methylcyclopropyl)-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylcyclopropyl)-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine
PubChem CID119151727
Molecular FormulaC9H16F3N3S
Molecular Weight255.31 g/mol
Exact Mass255.10
IUPAC Name2-methyl-1-(2-methylcyclopropyl)-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine
SMILESC/N=C(\NCCSC(F)(F)F)NC1CC1C
InChIInChI=1S/C9H16F3N3S/c1-6-5-7(6)15-8(13-2)14-3-4-16-9(10,11)12/h6-7H,3-5H2,1-2H3,(H2,13,14,15)
InChIKeyCXEFWCRXNIWHOK-UHFFFAOYSA-N
XLogP1.81
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine (CID 119151727) is 2-methyl-1-(2-methylcyclopropyl)-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylcyclopropyl)-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylcyclopropyl)-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine is C/N=C(\NCCSC(F)(F)F)NC1CC1C.
What is the InChIKey of 2-methyl-1-(2-methylcyclopropyl)-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine?
The InChIKey is CXEFWCRXNIWHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3S/c1-6-5-7(6)15-8(13-2)14-3-4-16-9(10,11)12/h6-7H,3-5H2,1-2H3,(H2,13,14,15).
What are the key properties of 2-methyl-1-(2-methylcyclopropyl)-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine?
2-methyl-1-(2-methylcyclopropyl)-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine has a molecular weight of 255.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylcyclopropyl)-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 119151727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).