1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine

C12H17F2N3S — CID 55068551

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H17F2N3S/c1-8(2)7-16-12(15)17-9-3-5-10(6-4-9)18-11(13)14/h3-6,8,11H,7H2,1-2H3,(H3,15,16,17)
InChIKeyJZQGPOMIVQXDTA-UHFFFAOYSA-N
MW273.35 g/mol
LogP3.38
Rot. Bonds5

About 1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine

1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine (PubChem CID 55068551) has the molecular formula C12H17F2N3S and a molecular weight of 273.35 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine
PubChem CID55068551
Molecular FormulaC12H17F2N3S
Molecular Weight273.35 g/mol
Exact Mass273.11
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H17F2N3S/c1-8(2)7-16-12(15)17-9-3-5-10(6-4-9)18-11(13)14/h3-6,8,11H,7H2,1-2H3,(H3,15,16,17)
InChIKeyJZQGPOMIVQXDTA-UHFFFAOYSA-N
XLogP3.38
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 53.38
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'}

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Related Compounds

1-[4-(difluoromethylsulfanyl)phenyl]-2-methylguanidine
CID 62380007
2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine
CID 62378704
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-(2,2-difluoroethyl)-1-(4-methylphenyl)guanidine
CID 111757688
1-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine
CID 62381463
1-(3-fluorophenyl)-2-(2-methylpropyl)guanidine
CID 62379621
1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine
CID 63334509
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine
CID 55068216
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea
CID 8624669
1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine
CID 107579098
2-amino-N-[4-(difluoromethylsulfanyl)phenyl]-3-methylpentanamide;hydrochloride
CID 119669009
1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine
CID 82859981

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine (CID 55068551) is 1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\N)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine?
The InChIKey is JZQGPOMIVQXDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3S/c1-8(2)7-16-12(15)17-9-3-5-10(6-4-9)18-11(13)14/h3-6,8,11H,7H2,1-2H3,(H3,15,16,17).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine?
1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine has a molecular weight of 273.35 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 55068551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).