3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide

C16H17NO2S — CID 107108759

IUPAC3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1OCCOc1ccccc1
InChIInChI=1S/C16H17NO2S/c1-12-6-5-9-14(16(17)20)15(12)19-11-10-18-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H2,17,20)
InChIKeyOEDRCWFNWRXMSX-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.09
Rot. Bonds6

About 3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide

3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide (PubChem CID 107108759) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide
PubChem CID107108759
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1OCCOc1ccccc1
InChIInChI=1S/C16H17NO2S/c1-12-6-5-9-14(16(17)20)15(12)19-11-10-18-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H2,17,20)
InChIKeyOEDRCWFNWRXMSX-UHFFFAOYSA-N
XLogP3.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-2-(2-phenoxyethoxy)benzene
CID 78906435
2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide
CID 107108968
2-[(2-fluorophenyl)methoxy]-3-methylbenzenecarbothioamide
CID 107108925
2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22682916
3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide
CID 107108752
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide
CID 107108780
3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
CID 107108942
3-[2-(2,6-dimethylphenoxy)ethoxy]phenol
CID 39359626
2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 22682040
4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 114903631
4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide
CID 107656189

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide?
The IUPAC name of 3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide (CID 107108759) is 3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide is Cc1cccc(C(N)=S)c1OCCOc1ccccc1.
What is the InChIKey of 3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide?
The InChIKey is OEDRCWFNWRXMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-12-6-5-9-14(16(17)20)15(12)19-11-10-18-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H2,17,20).
What are the key properties of 3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide?
3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide has a molecular weight of 287.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide is sourced from PubChem (CID 107108759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).