2-[4-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethylphenyl]-1-ethyl-1-methylguanidine

C19H23F2N3OS — CID 175046320

IUPAC2-[4-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethylphenyl]-1-ethyl-1-methylguanidine
SMILESCCN(C)/C(N)=N/c1cc(C)c(Sc2cccc(OC(F)F)c2)cc1C
InChIInChI=1S/C19H23F2N3OS/c1-5-24(4)19(22)23-16-9-13(3)17(10-12(16)2)26-15-8-6-7-14(11-15)25-18(20)21/h6-11,18H,5H2,1-4H3,(H2,22,23)
InChIKeyOIHWSQAHINLFJG-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.95
Rot. Bonds6

About 2-[4-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethylphenyl]-1-ethyl-1-methylguanidine

2-[4-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethylphenyl]-1-ethyl-1-methylguanidine (PubChem CID 175046320) has the molecular formula C19H23F2N3OS and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[4-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethylphenyl]-1-ethyl-1-methylguanidine.

Molecular Properties

Compound Name2-[4-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethylphenyl]-1-ethyl-1-methylguanidine
PubChem CID175046320
Molecular FormulaC19H23F2N3OS
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name2-[4-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethylphenyl]-1-ethyl-1-methylguanidine
SMILESCCN(C)/C(N)=N/c1cc(C)c(Sc2cccc(OC(F)F)c2)cc1C
InChIInChI=1S/C19H23F2N3OS/c1-5-24(4)19(22)23-16-9-13(3)17(10-12(16)2)26-15-8-6-7-14(11-15)25-18(20)21/h6-11,18H,5H2,1-4H3,(H2,22,23)
InChIKeyOIHWSQAHINLFJG-UHFFFAOYSA-N
XLogP4.95
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[3-(difluoromethoxy)phenyl]sulfanyl-N-ethyl-N',2,5-trimethylbenzohydrazide
CID 175099089
ethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate
CID 166669650
N'-[4-[3-(difluoromethoxy)anilino]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 142322836
[2,5-dimethyl-4-(3-methylphenyl)sulfanylphenyl]diazene
CID 20746559
ethyl 2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetate
CID 117367197
[3-(difluoromethoxy)phenyl]methanol
CID 2736994
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111093283
1-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 115787675
ethyl N-[3-(difluoromethoxy)phenyl]carbamate
CID 61062462
2-[1-[3-(difluoromethoxy)phenyl]ethyl-methylamino]butanoic acid
CID 65067890
ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155
2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110930301

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethylphenyl]-1-ethyl-1-methylguanidine?
The IUPAC name of 2-[4-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethylphenyl]-1-ethyl-1-methylguanidine (CID 175046320) is 2-[4-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethylphenyl]-1-ethyl-1-methylguanidine.
What is the SMILES notation for 2-[4-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethylphenyl]-1-ethyl-1-methylguanidine?
The canonical SMILES for 2-[4-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethylphenyl]-1-ethyl-1-methylguanidine is CCN(C)/C(N)=N/c1cc(C)c(Sc2cccc(OC(F)F)c2)cc1C.
What is the InChIKey of 2-[4-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethylphenyl]-1-ethyl-1-methylguanidine?
The InChIKey is OIHWSQAHINLFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3OS/c1-5-24(4)19(22)23-16-9-13(3)17(10-12(16)2)26-15-8-6-7-14(11-15)25-18(20)21/h6-11,18H,5H2,1-4H3,(H2,22,23).
What are the key properties of 2-[4-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethylphenyl]-1-ethyl-1-methylguanidine?
2-[4-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethylphenyl]-1-ethyl-1-methylguanidine has a molecular weight of 379.48 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethylphenyl]-1-ethyl-1-methylguanidine is sourced from PubChem (CID 175046320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).