S-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate

C19H21F2NO2S — CID 126587855

IUPACS-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
SMILESCCc1ccc(OCc2c(NC(=O)SC)cccc2C(F)F)c(C)c1
InChIInChI=1S/C19H21F2NO2S/c1-4-13-8-9-17(12(2)10-13)24-11-15-14(18(20)21)6-5-7-16(15)22-19(23)25-3/h5-10,18H,4,11H2,1-3H3,(H,22,23)
InChIKeyCVOBGNSMRUQBIP-UHFFFAOYSA-N
MW365.45 g/mol
LogP5.97
Rot. Bonds6

About S-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate

S-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate (PubChem CID 126587855) has the molecular formula C19H21F2NO2S and a molecular weight of 365.45 g/mol. Its IUPAC name is S-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
PubChem CID126587855
Molecular FormulaC19H21F2NO2S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC NameS-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
SMILESCCc1ccc(OCc2c(NC(=O)SC)cccc2C(F)F)c(C)c1
InChIInChI=1S/C19H21F2NO2S/c1-4-13-8-9-17(12(2)10-13)24-11-15-14(18(20)21)6-5-7-16(15)22-19(23)25-3/h5-10,18H,4,11H2,1-3H3,(H,22,23)
InChIKeyCVOBGNSMRUQBIP-UHFFFAOYSA-N
XLogP5.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.97
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

S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]carbamothioate
CID 126587842
1-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-3-methylurea
CID 126589307
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 126587851
S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126587843
N-[3-(difluoromethyl)-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl]propanamide
CID 126588884
S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588861
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate
CID 126587970
methyl N-[2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl]carbamate
CID 126588372
fluoromethyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]carbamate
CID 126589277
N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide
CID 126588986
[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122649818
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate
CID 126588855

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate?
The IUPAC name of S-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate (CID 126587855) is S-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate.
What is the SMILES notation for S-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate?
The canonical SMILES for S-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate is CCc1ccc(OCc2c(NC(=O)SC)cccc2C(F)F)c(C)c1.
What is the InChIKey of S-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate?
The InChIKey is CVOBGNSMRUQBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO2S/c1-4-13-8-9-17(12(2)10-13)24-11-15-14(18(20)21)6-5-7-16(15)22-19(23)25-3/h5-10,18H,4,11H2,1-3H3,(H,22,23).
What are the key properties of S-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate?
S-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate has a molecular weight of 365.45 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate is sourced from PubChem (CID 126587855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).