4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide

C13H19NO3S — CID 79355160

IUPAC4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1OCCC(C)(C)O
InChIInChI=1S/C13H19NO3S/c1-13(2,15)6-7-17-10-5-4-9(12(14)18)8-11(10)16-3/h4-5,8,15H,6-7H2,1-3H3,(H2,14,18)
InChIKeyQESQEWYYNSXURN-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.87
Rot. Bonds6

About 4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide

4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide (PubChem CID 79355160) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide
PubChem CID79355160
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1OCCC(C)(C)O
InChIInChI=1S/C13H19NO3S/c1-13(2,15)6-7-17-10-5-4-9(12(14)18)8-11(10)16-3/h4-5,8,15H,6-7H2,1-3H3,(H2,14,18)
InChIKeyQESQEWYYNSXURN-UHFFFAOYSA-N
XLogP1.87
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide
CID 115467987
4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide
CID 80693896
4-[4-(N-hydroxy-C-methylcarbonimidoyl)-2-methoxyphenoxy]-2-methylbutan-2-ol
CID 79355478
4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide
CID 107703833
4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide
CID 65092857
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide
CID 63191504
4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide
CID 22681311
4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]-2-methylbutan-2-ol
CID 79355074
3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide
CID 22685297
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260
4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide
CID 79355474
4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20987436

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide?
The IUPAC name of 4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide (CID 79355160) is 4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide?
The canonical SMILES for 4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide is COc1cc(C(N)=S)ccc1OCCC(C)(C)O.
What is the InChIKey of 4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide?
The InChIKey is QESQEWYYNSXURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(2,15)6-7-17-10-5-4-9(12(14)18)8-11(10)16-3/h4-5,8,15H,6-7H2,1-3H3,(H2,14,18).
What are the key properties of 4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide?
4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide has a molecular weight of 269.37 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide is sourced from PubChem (CID 79355160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).