4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide

C12H17NO2S — CID 114482192

IUPAC4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide
SMILESCOCCOCc1ccc(C(N)=S)cc1C
InChIInChI=1S/C12H17NO2S/c1-9-7-10(12(13)16)3-4-11(9)8-15-6-5-14-2/h3-4,7H,5-6,8H2,1-2H3,(H2,13,16)
InChIKeyKJENKLHIRRDODI-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.79
Rot. Bonds6

About 4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide

4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide (PubChem CID 114482192) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide
PubChem CID114482192
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide
SMILESCOCCOCc1ccc(C(N)=S)cc1C
InChIInChI=1S/C12H17NO2S/c1-9-7-10(12(13)16)3-4-11(9)8-15-6-5-14-2/h3-4,7H,5-6,8H2,1-2H3,(H2,13,16)
InChIKeyKJENKLHIRRDODI-UHFFFAOYSA-N
XLogP1.79
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.79
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

3-methyl-4-(propoxymethyl)benzenecarbothioamide
CID 114482242
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24697580
3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
CID 54936205
4-(2-aminoethoxymethyl)-3-methylbenzamide
CID 114484486
4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482260
4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482196
4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482204
4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide
CID 103402599
4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481829
2-[(4-carbamothioyl-2-methylphenyl)methoxy]benzamide
CID 114482179
N'-hydroxy-3-methyl-4-(propoxymethyl)benzenecarboximidamide
CID 114483267

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide?
The IUPAC name of 4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide (CID 114482192) is 4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide is COCCOCc1ccc(C(N)=S)cc1C.
What is the InChIKey of 4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide?
The InChIKey is KJENKLHIRRDODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-7-10(12(13)16)3-4-11(9)8-15-6-5-14-2/h3-4,7H,5-6,8H2,1-2H3,(H2,13,16).
What are the key properties of 4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide?
4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide has a molecular weight of 239.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114482192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).