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

C21H27NO3S — CID 126588861

IUPACS-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
SMILESCCOc1cccc(NC(=O)SC)c1COc1cc(C)c(CC)cc1C
InChIInChI=1S/C21H27NO3S/c1-6-16-11-15(4)20(12-14(16)3)25-13-17-18(22-21(23)26-5)9-8-10-19(17)24-7-2/h8-12H,6-7,13H2,1-5H3,(H,22,23)
InChIKeyBLCCZNZPLZIBJS-UHFFFAOYSA-N
MW373.52 g/mol
LogP5.74
Rot. Bonds7

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

S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate (PubChem CID 126588861) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
PubChem CID126588861
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC NameS-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
SMILESCCOc1cccc(NC(=O)SC)c1COc1cc(C)c(CC)cc1C
InChIInChI=1S/C21H27NO3S/c1-6-16-11-15(4)20(12-14(16)3)25-13-17-18(22-21(23)26-5)9-8-10-19(17)24-7-2/h8-12H,6-7,13H2,1-5H3,(H,22,23)
InChIKeyBLCCZNZPLZIBJS-UHFFFAOYSA-N
XLogP5.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]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-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenyl]carbamothioate
CID 126588855
S-methyl N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588850
S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122649578
S-methyl N-[3-chloro-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamothioate
CID 129054223
N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]propanamide
CID 126587753
methyl N-[3-ethoxy-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamate
CID 126587722
S-methyl N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126587843
[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122649555
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]carbamothioate
CID 126587842
O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038535
O-ethyl N-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588414
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]carbamothioate
CID 126587851

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate?
The IUPAC name of S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate (CID 126588861) is S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate.
What is the SMILES notation for S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate?
The canonical SMILES for S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate is CCOc1cccc(NC(=O)SC)c1COc1cc(C)c(CC)cc1C.
What is the InChIKey of S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate?
The InChIKey is BLCCZNZPLZIBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-6-16-11-15(4)20(12-14(16)3)25-13-17-18(22-21(23)26-5)9-8-10-19(17)24-7-2/h8-12H,6-7,13H2,1-5H3,(H,22,23).
What are the key properties of S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate?
S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate has a molecular weight of 373.52 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate is sourced from PubChem (CID 126588861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).