N-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide

C13H19NO2S — CID 65031383

IUPACN-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide
SMILESCSCc1ccc(C(=O)NCC(C)CO)cc1
InChIInChI=1S/C13H19NO2S/c1-10(8-15)7-14-13(16)12-5-3-11(4-6-12)9-17-2/h3-6,10,15H,7-9H2,1-2H3,(H,14,16)
InChIKeyONZMTUVIRMVJKQ-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.91
Rot. Bonds6

About N-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide

N-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide (PubChem CID 65031383) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide
PubChem CID65031383
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide
SMILESCSCc1ccc(C(=O)NCC(C)CO)cc1
InChIInChI=1S/C13H19NO2S/c1-10(8-15)7-14-13(16)12-5-3-11(4-6-12)9-17-2/h3-6,10,15H,7-9H2,1-2H3,(H,14,16)
InChIKeyONZMTUVIRMVJKQ-UHFFFAOYSA-N
XLogP1.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide
CID 65031487
N-(2-hydroxy-4-methylpentyl)-4-(methylsulfanylmethyl)benzamide
CID 103771543
N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide
CID 65031706
4-(acetamidomethyl)-N-[(2R)-2-methyl-3-methylsulfanylpropyl]benzamide
CID 97213094
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide
CID 79246122
N-(3-hydroxy-2-methylpropyl)pyridine-4-carboxamide
CID 65031932
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(methylsulfanylmethyl)benzamide
CID 110888923
3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 103153355
N-(6-hydroxyhexyl)-4-(methylsulfanylmethyl)benzamide
CID 103919178
N-benzyl-4-(methylsulfanylmethyl)benzamide
CID 2542193
N-(3-hydroxy-2-methylpropyl)-4-(2-methylpropoxy)benzamide
CID 65032098
N-[2-(diethylamino)-2-phenylethyl]-4-(methylsulfanylmethyl)benzamide
CID 18167081

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide?
The IUPAC name of N-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide (CID 65031383) is N-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide?
The canonical SMILES for N-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide is CSCc1ccc(C(=O)NCC(C)CO)cc1.
What is the InChIKey of N-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide?
The InChIKey is ONZMTUVIRMVJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(8-15)7-14-13(16)12-5-3-11(4-6-12)9-17-2/h3-6,10,15H,7-9H2,1-2H3,(H,14,16).
What are the key properties of N-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide?
N-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide has a molecular weight of 253.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide is sourced from PubChem (CID 65031383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).