3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide

C14H21NO2S — CID 103567292

IUPAC3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide
SMILESCOc1cc(OCCC(C)(C)C)cc(C(N)=S)c1
InChIInChI=1S/C14H21NO2S/c1-14(2,3)5-6-17-12-8-10(13(15)18)7-11(9-12)16-4/h7-9H,5-6H2,1-4H3,(H2,15,18)
InChIKeyJKEOGGPQSZWRER-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.14
Rot. Bonds5

About 3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide

3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide (PubChem CID 103567292) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide
PubChem CID103567292
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide
SMILESCOc1cc(OCCC(C)(C)C)cc(C(N)=S)c1
InChIInChI=1S/C14H21NO2S/c1-14(2,3)5-6-17-12-8-10(13(15)18)7-11(9-12)16-4/h7-9H,5-6H2,1-4H3,(H2,15,18)
InChIKeyJKEOGGPQSZWRER-UHFFFAOYSA-N
XLogP3.14
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.14
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

3-heptoxy-5-methoxybenzenecarbothioamide
CID 103567277
3-methoxy-5-octoxybenzenecarbothioamide
CID 103567279
3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide
CID 106452870
3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide
CID 103567341
3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide
CID 103567203
3-(3-hydroxy-3-methylbutoxy)-5-methoxyphenol
CID 59527538
3-butan-2-yloxy-5-methoxybenzenecarbothioamide
CID 103567251
3-methoxy-5-(4-methoxybutan-2-yloxy)benzenecarbothioamide
CID 103567342
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
2-(3-carbamothioyl-5-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 103567401
1,3-bis(3,3-dimethylbutoxy)benzene
CID 69310955
4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide
CID 79355160

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide?
The IUPAC name of 3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide (CID 103567292) is 3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide.
What is the SMILES notation for 3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide?
The canonical SMILES for 3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide is COc1cc(OCCC(C)(C)C)cc(C(N)=S)c1.
What is the InChIKey of 3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide?
The InChIKey is JKEOGGPQSZWRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2,3)5-6-17-12-8-10(13(15)18)7-11(9-12)16-4/h7-9H,5-6H2,1-4H3,(H2,15,18).
What are the key properties of 3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide?
3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide has a molecular weight of 267.39 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide is sourced from PubChem (CID 103567292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).