S-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate

C18H19ClFNO2S — CID 129054223

IUPACS-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate
SMILESCCc1cc(F)c(OCc2c(Cl)cccc2NC(=O)SC)cc1C
InChIInChI=1S/C18H19ClFNO2S/c1-4-12-9-15(20)17(8-11(12)2)23-10-13-14(19)6-5-7-16(13)21-18(22)24-3/h5-9H,4,10H2,1-3H3,(H,21,22)
InChIKeyJKOLERNZANPFNV-UHFFFAOYSA-N
MW367.87 g/mol
LogP5.82
Rot. Bonds5

About S-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate

S-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate (PubChem CID 129054223) has the molecular formula C18H19ClFNO2S and a molecular weight of 367.87 g/mol. Its IUPAC name is S-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate
PubChem CID129054223
Molecular FormulaC18H19ClFNO2S
Molecular Weight367.87 g/mol
Exact Mass367.08
IUPAC NameS-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate
SMILESCCc1cc(F)c(OCc2c(Cl)cccc2NC(=O)SC)cc1C
InChIInChI=1S/C18H19ClFNO2S/c1-4-12-9-15(20)17(8-11(12)2)23-10-13-14(19)6-5-7-16(13)21-18(22)24-3/h5-9H,4,10H2,1-3H3,(H,21,22)
InChIKeyJKOLERNZANPFNV-UHFFFAOYSA-N
XLogP5.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.87
LogP ≤ 55.82
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

N-[3-chloro-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]propanamide
CID 126588913
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate
CID 126588855
S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588861
methyl N-[3-chloro-2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]phenyl]carbamate
CID 126588620
fluoromethyl N-[3-chloro-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamate
CID 126588118
S-methyl N-[3-bromo-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-chloro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]carbamothioate;S-methyl N-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate;S-methyl N-[3-fluoro-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 157491314
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 126587851
methyl N-[3-ethoxy-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamate
CID 126587722
N-[3-chloro-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]propanamide
CID 129038837
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588850
S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126587843
N-[3-chloro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl]propanamide
CID 129038589

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate?
The IUPAC name of S-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate (CID 129054223) is S-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate.
What is the SMILES notation for S-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate?
The canonical SMILES for S-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate is CCc1cc(F)c(OCc2c(Cl)cccc2NC(=O)SC)cc1C.
What is the InChIKey of S-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate?
The InChIKey is JKOLERNZANPFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO2S/c1-4-12-9-15(20)17(8-11(12)2)23-10-13-14(19)6-5-7-16(13)21-18(22)24-3/h5-9H,4,10H2,1-3H3,(H,21,22).
What are the key properties of S-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate?
S-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate has a molecular weight of 367.87 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate is sourced from PubChem (CID 129054223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).