5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide

C14H21NO2S — CID 114017189

IUPAC5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide
SMILESCc1ccc(OCCOC(C)(C)C)c(C(N)=S)c1
InChIInChI=1S/C14H21NO2S/c1-10-5-6-12(11(9-10)13(15)18)16-7-8-17-14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H2,15,18)
InChIKeyJVUVQAJTFRTDSK-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.82
Rot. Bonds5

About 5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide

5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide (PubChem CID 114017189) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide
PubChem CID114017189
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide
SMILESCc1ccc(OCCOC(C)(C)C)c(C(N)=S)c1
InChIInChI=1S/C14H21NO2S/c1-10-5-6-12(11(9-10)13(15)18)16-7-8-17-14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H2,15,18)
InChIKeyJVUVQAJTFRTDSK-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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

5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992906
5-methyl-2-(2-methylpropoxy)benzenecarbothioamide
CID 107929464
1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687479
5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
CID 83145035
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide
CID 107929587
5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20990151
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide
CID 115942067
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide
CID 114216688
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide
CID 107929588

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide?
The IUPAC name of 5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide (CID 114017189) is 5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide is Cc1ccc(OCCOC(C)(C)C)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide?
The InChIKey is JVUVQAJTFRTDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10-5-6-12(11(9-10)13(15)18)16-7-8-17-14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H2,15,18).
What are the key properties of 5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide?
5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide has a molecular weight of 267.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 114017189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).