1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

C16H24F3N3OS — CID 111629074

IUPAC1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCc1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C16H24F3N3OS/c1-20-15(21-8-4-5-9-24-3)22-11-12-6-7-13(23-2)10-14(12)16(17,18)19/h6-7,10H,4-5,8-9,11H2,1-3H3,(H2,20,21,22)
InChIKeyOHWJWOKWLDMLPR-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.52
Rot. Bonds8

About 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111629074) has the molecular formula C16H24F3N3OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111629074
Molecular FormulaC16H24F3N3OS
Molecular Weight363.45 g/mol
Exact Mass363.16
IUPAC Name1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCc1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C16H24F3N3OS/c1-20-15(21-8-4-5-9-24-3)22-11-12-6-7-13(23-2)10-14(12)16(17,18)19/h6-7,10H,4-5,8-9,11H2,1-3H3,(H2,20,21,22)
InChIKeyOHWJWOKWLDMLPR-UHFFFAOYSA-N
XLogP3.52
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111629438
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981829
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345091
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626982
N-tert-butyl-2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383935
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529501
4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875276
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111595410
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627456
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111890195
methyl 6-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111889221
3-[2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632680

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (CID 111629074) is 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCc1ccc(OC)cc1C(F)(F)F.
What is the InChIKey of 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is OHWJWOKWLDMLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3OS/c1-20-15(21-8-4-5-9-24-3)22-11-12-6-7-13(23-2)10-14(12)16(17,18)19/h6-7,10H,4-5,8-9,11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 363.45 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111629074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).