3-(2-hydroxy-5-methylphenyl)-2-methylbutanethioamide

C12H17NOS — CID 83922867

IUPAC3-(2-hydroxy-5-methylphenyl)-2-methylbutanethioamide
SMILESCc1ccc(O)c(C(C)C(C)C(N)=S)c1
InChIInChI=1S/C12H17NOS/c1-7-4-5-11(14)10(6-7)8(2)9(3)12(13)15/h4-6,8-9,14H,1-3H3,(H2,13,15)
InChIKeyDRBCXVUYHLMOAB-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.73
Rot. Bonds3

About 3-(2-hydroxy-5-methylphenyl)-2-methylbutanethioamide

3-(2-hydroxy-5-methylphenyl)-2-methylbutanethioamide (PubChem CID 83922867) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-(2-hydroxy-5-methylphenyl)-2-methylbutanethioamide.

Molecular Properties

Compound Name3-(2-hydroxy-5-methylphenyl)-2-methylbutanethioamide
PubChem CID83922867
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-(2-hydroxy-5-methylphenyl)-2-methylbutanethioamide
SMILESCc1ccc(O)c(C(C)C(C)C(N)=S)c1
InChIInChI=1S/C12H17NOS/c1-7-4-5-11(14)10(6-7)8(2)9(3)12(13)15/h4-6,8-9,14H,1-3H3,(H2,13,15)
InChIKeyDRBCXVUYHLMOAB-UHFFFAOYSA-N
XLogP2.73
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[1,2,2-tris(2-hydroxy-5-methylphenyl)ethyl]phenol
CID 154108469
2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-methylphenol
CID 55293346
4-methyl-2-[1-(4-methylphenyl)ethyl]phenol
CID 46930570
4-methyl-2-[(1R)-1-(methylamino)ethyl]phenol
CID 55277105
4-methyl-2-[1-(methylamino)ethyl]phenol
CID 43504566
2-[(1R)-1,3-diaminopropyl]-4-methylphenol
CID 130972220
2-(6-aminoheptan-3-yl)-4-methylphenol
CID 83922878
2-[(S)-amino(phenyl)methyl]-4-methylphenol
CID 131560802
2-(2-hydroxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanethioamide
CID 84748876
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol
CID 171237598
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride
CID 171312254
2-[(R)-amino(cyclobutyl)methyl]-4-methylphenol
CID 130715159

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-methylphenyl)-2-methylbutanethioamide?
The IUPAC name of 3-(2-hydroxy-5-methylphenyl)-2-methylbutanethioamide (CID 83922867) is 3-(2-hydroxy-5-methylphenyl)-2-methylbutanethioamide.
What is the SMILES notation for 3-(2-hydroxy-5-methylphenyl)-2-methylbutanethioamide?
The canonical SMILES for 3-(2-hydroxy-5-methylphenyl)-2-methylbutanethioamide is Cc1ccc(O)c(C(C)C(C)C(N)=S)c1.
What is the InChIKey of 3-(2-hydroxy-5-methylphenyl)-2-methylbutanethioamide?
The InChIKey is DRBCXVUYHLMOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-7-4-5-11(14)10(6-7)8(2)9(3)12(13)15/h4-6,8-9,14H,1-3H3,(H2,13,15).
What are the key properties of 3-(2-hydroxy-5-methylphenyl)-2-methylbutanethioamide?
3-(2-hydroxy-5-methylphenyl)-2-methylbutanethioamide has a molecular weight of 223.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-5-methylphenyl)-2-methylbutanethioamide is sourced from PubChem (CID 83922867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).