S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate

C18H20INO2S — CID 126587970

IUPACS-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate
SMILESCCc1ccc(OCc2cc(I)ccc2NC(=O)SC)c(C)c1
InChIInChI=1S/C18H20INO2S/c1-4-13-5-8-17(12(2)9-13)22-11-14-10-15(19)6-7-16(14)20-18(21)23-3/h5-10H,4,11H2,1-3H3,(H,20,21)
InChIKeyCIDMUTXGPWZGLS-UHFFFAOYSA-N
MW441.33 g/mol
LogP5.64
Rot. Bonds5

About S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate

S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate (PubChem CID 126587970) has the molecular formula C18H20INO2S and a molecular weight of 441.33 g/mol. Its IUPAC name is S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate
PubChem CID126587970
Molecular FormulaC18H20INO2S
Molecular Weight441.33 g/mol
Exact Mass441.03
IUPAC NameS-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate
SMILESCCc1ccc(OCc2cc(I)ccc2NC(=O)SC)c(C)c1
InChIInChI=1S/C18H20INO2S/c1-4-13-5-8-17(12(2)9-13)22-11-14-10-15(19)6-7-16(14)20-18(21)23-3/h5-10H,4,11H2,1-3H3,(H,20,21)
InChIKeyCIDMUTXGPWZGLS-UHFFFAOYSA-N
XLogP5.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 55.64
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

N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]propanamide
CID 126588569
S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126587843
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]carbamothioate
CID 126587842
1-[4-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-3-methylurea
CID 126515913
methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 126589168
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 126587851
S-methyl N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 129039729
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-ethoxyphenyl]carbamothioate
CID 129039735
S-methyl N-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126587855
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-methoxyphenyl]propanamide
CID 126588571
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588850
difluoromethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-iodophenyl]carbamate
CID 129039540

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate?
The IUPAC name of S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate (CID 126587970) is S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate.
What is the SMILES notation for S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate?
The canonical SMILES for S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate is CCc1ccc(OCc2cc(I)ccc2NC(=O)SC)c(C)c1.
What is the InChIKey of S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate?
The InChIKey is CIDMUTXGPWZGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO2S/c1-4-13-5-8-17(12(2)9-13)22-11-14-10-15(19)6-7-16(14)20-18(21)23-3/h5-10H,4,11H2,1-3H3,(H,20,21).
What are the key properties of S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate?
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate has a molecular weight of 441.33 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]carbamothioate is sourced from PubChem (CID 126587970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).