S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate

C18H20ClNO2S — CID 122646314

IUPACS-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
SMILESCNC(=O)Sc1cccc(Cl)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C18H20ClNO2S/c1-11-8-13(3)16(9-12(11)2)22-10-14-15(19)6-5-7-17(14)23-18(21)20-4/h5-9H,10H2,1-4H3,(H,20,21)
InChIKeyYZNVPTFZCRFVMP-UHFFFAOYSA-N
MW349.88 g/mol
LogP5.28
Rot. Bonds4

About S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate

S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate (PubChem CID 122646314) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate.

Molecular Properties

Compound NameS-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
PubChem CID122646314
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC NameS-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
SMILESCNC(=O)Sc1cccc(Cl)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C18H20ClNO2S/c1-11-8-13(3)16(9-12(11)2)22-10-14-15(19)6-5-7-17(14)23-18(21)20-4/h5-9H,10H2,1-4H3,(H,20,21)
InChIKeyYZNVPTFZCRFVMP-UHFFFAOYSA-N
XLogP5.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.88
LogP ≤ 55.28
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-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] N-methylcarbamothioate
CID 122626861
S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122649578
S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate
CID 122646196
S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 159931035
S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122626847
S-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] ethanethioate
CID 122650100
methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129038771
S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate
CID 122649109
propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate
CID 121367617
S-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate
CID 122646349
[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122646293
S-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] ethanethioate
CID 122649579

Frequently Asked Questions

What is the IUPAC name of S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
The IUPAC name of S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate (CID 122646314) is S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate.
What is the SMILES notation for S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
The canonical SMILES for S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate is CNC(=O)Sc1cccc(Cl)c1COc1cc(C)c(C)cc1C.
What is the InChIKey of S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
The InChIKey is YZNVPTFZCRFVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-11-8-13(3)16(9-12(11)2)22-10-14-15(19)6-5-7-17(14)23-18(21)20-4/h5-9H,10H2,1-4H3,(H,20,21).
What are the key properties of S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate has a molecular weight of 349.88 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate is sourced from PubChem (CID 122646314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).