(4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate

C18H19F3N2O2S — CID 8775208

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCOc1cc(C)c(CS/C(N)=N/c2ccccc2C(F)(F)F)cc1OC
InChIInChI=1S/C18H19F3N2O2S/c1-11-8-15(24-2)16(25-3)9-12(11)10-26-17(22)23-14-7-5-4-6-13(14)18(19,20)21/h4-9H,10H2,1-3H3,(H2,22,23)
InChIKeyVUDOASRRZSAEMR-UHFFFAOYSA-N
MW384.42 g/mol
LogP4.91
Rot. Bonds5

About (4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate

(4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate (PubChem CID 8775208) has the molecular formula C18H19F3N2O2S and a molecular weight of 384.42 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
PubChem CID8775208
Molecular FormulaC18H19F3N2O2S
Molecular Weight384.42 g/mol
Exact Mass384.11
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCOc1cc(C)c(CS/C(N)=N/c2ccccc2C(F)(F)F)cc1OC
InChIInChI=1S/C18H19F3N2O2S/c1-11-8-15(24-2)16(25-3)9-12(11)10-26-17(22)23-14-7-5-4-6-13(14)18(19,20)21/h4-9H,10H2,1-3H3,(H2,22,23)
InChIKeyVUDOASRRZSAEMR-UHFFFAOYSA-N
XLogP4.91
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4,5-dimethoxy-2-methylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776679
(2-methylphenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776504
(4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775720
(4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776065
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
CID 8775190
(2,4-dichlorophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776469
3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 79836671
2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanimidamide
CID 15738788
1-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 66230677
2-methoxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalen-1-ol
CID 136661067
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate
CID 27766535
ethane;1-methoxy-2-(trifluoromethyl)benzene
CID 143508037

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate (CID 8775208) is (4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate is COc1cc(C)c(CS/C(N)=N/c2ccccc2C(F)(F)F)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
The InChIKey is VUDOASRRZSAEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2S/c1-11-8-15(24-2)16(25-3)9-12(11)10-26-17(22)23-14-7-5-4-6-13(14)18(19,20)21/h4-9H,10H2,1-3H3,(H2,22,23).
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
(4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate has a molecular weight of 384.42 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate is sourced from PubChem (CID 8775208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).