S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate

C19H22INO2S — CID 126588855

IUPACS-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate
SMILESCCc1cc(C)c(OCc2c(I)cccc2NC(=O)SC)cc1C
InChIInChI=1S/C19H22INO2S/c1-5-14-9-13(3)18(10-12(14)2)23-11-15-16(20)7-6-8-17(15)21-19(22)24-4/h6-10H,5,11H2,1-4H3,(H,21,22)
InChIKeyDMJXNQLJGVTUDO-UHFFFAOYSA-N
MW455.36 g/mol
LogP5.94
Rot. Bonds5

About S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate

S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate (PubChem CID 126588855) has the molecular formula C19H22INO2S and a molecular weight of 455.36 g/mol. Its IUPAC name is S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate
PubChem CID126588855
Molecular FormulaC19H22INO2S
Molecular Weight455.36 g/mol
Exact Mass455.04
IUPAC NameS-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate
SMILESCCc1cc(C)c(OCc2c(I)cccc2NC(=O)SC)cc1C
InChIInChI=1S/C19H22INO2S/c1-5-14-9-13(3)18(10-12(14)2)23-11-15-16(20)7-6-8-17(15)21-19(22)24-4/h6-10H,5,11H2,1-4H3,(H,21,22)
InChIKeyDMJXNQLJGVTUDO-UHFFFAOYSA-N
XLogP5.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 55.94
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'}

Analyze S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588861
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588850
S-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate
CID 129054223
O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate
CID 126587747
methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamate
CID 129038436
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
methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]-2-oxoacetate
CID 126588292
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 126587851
N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]propanamide
CID 126587753
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione
CID 122649664
O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038441

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate?
The IUPAC name of S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate (CID 126588855) is S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate.
What is the SMILES notation for S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate?
The canonical SMILES for S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate is CCc1cc(C)c(OCc2c(I)cccc2NC(=O)SC)cc1C.
What is the InChIKey of S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate?
The InChIKey is DMJXNQLJGVTUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22INO2S/c1-5-14-9-13(3)18(10-12(14)2)23-11-15-16(20)7-6-8-17(15)21-19(22)24-4/h6-10H,5,11H2,1-4H3,(H,21,22).
What are the key properties of S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate?
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate has a molecular weight of 455.36 g/mol, XLogP of 5.94, 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-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate is sourced from PubChem (CID 126588855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).