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

C19H22BrNO2S — CID 129038444

IUPACO-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate
SMILESCCc1cc(C)c(C)cc1OCc1c(Br)cccc1NC(=S)OC
InChIInChI=1S/C19H22BrNO2S/c1-5-14-9-12(2)13(3)10-18(14)23-11-15-16(20)7-6-8-17(15)21-19(24)22-4/h6-10H,5,11H2,1-4H3,(H,21,24)
InChIKeyNJKYTSCJCOTPGX-UHFFFAOYSA-N
MW408.36 g/mol
LogP5.55
Rot. Bonds5

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

O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate (PubChem CID 129038444) has the molecular formula C19H22BrNO2S and a molecular weight of 408.36 g/mol. Its IUPAC name is O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate
PubChem CID129038444
Molecular FormulaC19H22BrNO2S
Molecular Weight408.36 g/mol
Exact Mass407.06
IUPAC NameO-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate
SMILESCCc1cc(C)c(C)cc1OCc1c(Br)cccc1NC(=S)OC
InChIInChI=1S/C19H22BrNO2S/c1-5-14-9-12(2)13(3)10-18(14)23-11-15-16(20)7-6-8-17(15)21-19(24)22-4/h6-10H,5,11H2,1-4H3,(H,21,24)
InChIKeyNJKYTSCJCOTPGX-UHFFFAOYSA-N
XLogP5.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-methyl N-[3-bromo-2-[(2,4-diethyl-5-methylphenoxy)methyl]phenyl]carbamothioate
CID 129049216
methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamate
CID 129038513
O-methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]-3-ethylphenyl]carbamothioate
CID 126588679
O-methyl N-[2-[(2,4-diethylphenoxy)methyl]-3-ethylphenyl]carbamothioate
CID 126588081
O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038535
N-[2-[(2-ethyl-4,5-dimethylphenoxy)methyl]-3-methylphenyl]propanamide
CID 129038836
O-ethyl N-[3-ethyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588414
O-methyl N-[3-iodo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038441
N-[3-chloro-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]propanamide
CID 129038837
N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]propanamide
CID 126587753
O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate
CID 126587747
N-[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-ethylphenyl]propanamide
CID 126588973

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate?
The IUPAC name of O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate (CID 129038444) is O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate.
What is the SMILES notation for O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate?
The canonical SMILES for O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate is CCc1cc(C)c(C)cc1OCc1c(Br)cccc1NC(=S)OC.
What is the InChIKey of O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate?
The InChIKey is NJKYTSCJCOTPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO2S/c1-5-14-9-12(2)13(3)10-18(14)23-11-15-16(20)7-6-8-17(15)21-19(24)22-4/h6-10H,5,11H2,1-4H3,(H,21,24).
What are the key properties of O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate?
O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate has a molecular weight of 408.36 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamothioate is sourced from PubChem (CID 129038444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).