N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide

C19H22ClNOS — CID 126589418

IUPACN-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
SMILESCCC(=S)Nc1ccc(Cl)cc1COc1ccc(CC)cc1C
InChIInChI=1S/C19H22ClNOS/c1-4-14-6-9-18(13(3)10-14)22-12-15-11-16(20)7-8-17(15)21-19(23)5-2/h6-11H,4-5,12H2,1-3H3,(H,21,23)
InChIKeyCMFZQGKHFGSGDN-UHFFFAOYSA-N
MW347.91 g/mol
LogP5.94
Rot. Bonds6

About N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide

N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide (PubChem CID 126589418) has the molecular formula C19H22ClNOS and a molecular weight of 347.91 g/mol. Its IUPAC name is N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
PubChem CID126589418
Molecular FormulaC19H22ClNOS
Molecular Weight347.91 g/mol
Exact Mass347.11
IUPAC NameN-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
SMILESCCC(=S)Nc1ccc(Cl)cc1COc1ccc(CC)cc1C
InChIInChI=1S/C19H22ClNOS/c1-4-14-6-9-18(13(3)10-14)22-12-15-11-16(20)7-8-17(15)21-19(23)5-2/h6-11H,4-5,12H2,1-3H3,(H,21,23)
InChIKeyCMFZQGKHFGSGDN-UHFFFAOYSA-N
XLogP5.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.91
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126589423
N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 129054357
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-methylphenyl]propanethioamide
CID 126588003
N-[4-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanamide
CID 129039598
N-[4-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]propanethioamide
CID 129039770
N-[2-ethoxy-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126587999
1-[4-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-3-methylurea
CID 126515913
O-methyl N-[5-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126588550
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate
CID 126589005
O-methyl N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 129054230
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]propanamide
CID 126588569
N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126589113

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide?
The IUPAC name of N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide (CID 126589418) is N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide.
What is the SMILES notation for N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide?
The canonical SMILES for N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide is CCC(=S)Nc1ccc(Cl)cc1COc1ccc(CC)cc1C.
What is the InChIKey of N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide?
The InChIKey is CMFZQGKHFGSGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNOS/c1-4-14-6-9-18(13(3)10-14)22-12-15-11-16(20)7-8-17(15)21-19(23)5-2/h6-11H,4-5,12H2,1-3H3,(H,21,23).
What are the key properties of N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide?
N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide has a molecular weight of 347.91 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide is sourced from PubChem (CID 126589418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).