S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate

C20H25NO2S — CID 126587870

IUPACS-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate
SMILESCCc1ccc(OCc2c(C)cccc2N(C)C(=O)SC)c(C)c1
InChIInChI=1S/C20H25NO2S/c1-6-16-10-11-19(15(3)12-16)23-13-17-14(2)8-7-9-18(17)21(4)20(22)24-5/h7-12H,6,13H2,1-5H3
InChIKeyVXHNHHPTYAVGGA-UHFFFAOYSA-N
MW343.49 g/mol
LogP5.36
Rot. Bonds5

About S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate

S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate (PubChem CID 126587870) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate.

Molecular Properties

Compound NameS-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate
PubChem CID126587870
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC NameS-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate
SMILESCCc1ccc(OCc2c(C)cccc2N(C)C(=O)SC)c(C)c1
InChIInChI=1S/C20H25NO2S/c1-6-16-10-11-19(15(3)12-16)23-13-17-14(2)8-7-9-18(17)21(4)20(22)24-5/h7-12H,6,13H2,1-5H3
InChIKeyVXHNHHPTYAVGGA-UHFFFAOYSA-N
XLogP5.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.49
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-hydroxycarbamothioate
CID 126588503
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
CID 122626551
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]carbamothioate
CID 126587842
1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea
CID 126588813
[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122649818
N-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126589342
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamate
CID 122649822
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-fluorophenyl]carbamothioate
CID 126587851
N-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide
CID 126588765
S-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate
CID 122626724
1-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]ethanone
CID 134300722

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate?
The IUPAC name of S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate (CID 126587870) is S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate.
What is the SMILES notation for S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate?
The canonical SMILES for S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate is CCc1ccc(OCc2c(C)cccc2N(C)C(=O)SC)c(C)c1.
What is the InChIKey of S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate?
The InChIKey is VXHNHHPTYAVGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-6-16-10-11-19(15(3)12-16)23-13-17-14(2)8-7-9-18(17)21(4)20(22)24-5/h7-12H,6,13H2,1-5H3.
What are the key properties of S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate?
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate has a molecular weight of 343.49 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 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]-3-methylphenyl]-N-methylcarbamothioate is sourced from PubChem (CID 126587870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).