S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate

C18H18F3NO2S — CID 129039524

IUPACS-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate
SMILESCSC(=O)Nc1c(COc2ccc(C)cc2C)cccc1C(F)(F)F
InChIInChI=1S/C18H18F3NO2S/c1-11-7-8-15(12(2)9-11)24-10-13-5-4-6-14(18(19,20)21)16(13)22-17(23)25-3/h4-9H,10H2,1-3H3,(H,22,23)
InChIKeyMTANSLJMWMKHPW-UHFFFAOYSA-N
MW369.41 g/mol
LogP5.80
Rot. Bonds4

About S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate

S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate (PubChem CID 129039524) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate
PubChem CID129039524
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC NameS-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate
SMILESCSC(=O)Nc1c(COc2ccc(C)cc2C)cccc1C(F)(F)F
InChIInChI=1S/C18H18F3NO2S/c1-11-7-8-15(12(2)9-11)24-10-13-5-4-6-14(18(19,20)21)16(13)22-17(23)25-3/h4-9H,10H2,1-3H3,(H,22,23)
InChIKeyMTANSLJMWMKHPW-UHFFFAOYSA-N
XLogP5.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.41
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 108870558
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate
CID 126515839
S-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 129039729
1-[2-[(2,4-dimethylphenoxy)methyl]-6-fluorophenyl]-3-methylurea
CID 129039724
ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-fluorophenyl]carbamate
CID 129039597
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate
CID 129039735
methyl N-[2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate
CID 129038342
methyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate
CID 104825290
1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea
CID 126587969
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-hydroxybutanoate
CID 10903568
S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126587843
2-[(2,4-dimethylphenoxy)methyl]benzohydrazide
CID 63576319

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate?
The IUPAC name of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate (CID 129039524) is S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate.
What is the SMILES notation for S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate?
The canonical SMILES for S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate is CSC(=O)Nc1c(COc2ccc(C)cc2C)cccc1C(F)(F)F.
What is the InChIKey of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate?
The InChIKey is MTANSLJMWMKHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c1-11-7-8-15(12(2)9-11)24-10-13-5-4-6-14(18(19,20)21)16(13)22-17(23)25-3/h4-9H,10H2,1-3H3,(H,22,23).
What are the key properties of S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate?
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate has a molecular weight of 369.41 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate is sourced from PubChem (CID 129039524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).