S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate

C17H18INO2S — CID 122646196

IUPACS-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate
SMILESCNC(=O)Sc1cccc(I)c1COc1ccc(C)cc1C
InChIInChI=1S/C17H18INO2S/c1-11-7-8-15(12(2)9-11)21-10-13-14(18)5-4-6-16(13)22-17(20)19-3/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeySFPWTURBUAOMGD-UHFFFAOYSA-N
MW427.31 g/mol
LogP4.92
Rot. Bonds4

About S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate

S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate (PubChem CID 122646196) has the molecular formula C17H18INO2S and a molecular weight of 427.31 g/mol. Its IUPAC name is S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate.

Molecular Properties

Compound NameS-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate
PubChem CID122646196
Molecular FormulaC17H18INO2S
Molecular Weight427.31 g/mol
Exact Mass427.01
IUPAC NameS-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate
SMILESCNC(=O)Sc1cccc(I)c1COc1ccc(C)cc1C
InChIInChI=1S/C17H18INO2S/c1-11-7-8-15(12(2)9-11)21-10-13-14(18)5-4-6-16(13)22-17(20)19-3/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeySFPWTURBUAOMGD-UHFFFAOYSA-N
XLogP4.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] ethanethioate
CID 122646219
S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122626847
S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646314
S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate
CID 122649109
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
1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea
CID 129038805
1-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 129038787
O-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl] N-methylcarbamothioate
CID 122646183
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367532
2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide
CID 129039162
[2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate
CID 122646178

Frequently Asked Questions

What is the IUPAC name of S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate?
The IUPAC name of S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate (CID 122646196) is S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate.
What is the SMILES notation for S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate?
The canonical SMILES for S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate is CNC(=O)Sc1cccc(I)c1COc1ccc(C)cc1C.
What is the InChIKey of S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate?
The InChIKey is SFPWTURBUAOMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO2S/c1-11-7-8-15(12(2)9-11)21-10-13-14(18)5-4-6-16(13)22-17(20)19-3/h4-9H,10H2,1-3H3,(H,19,20).
What are the key properties of S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate?
S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate has a molecular weight of 427.31 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate is sourced from PubChem (CID 122646196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).