N-(3,3-dimethylbutyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide

C13H23N3O2S — CID 111825249

IUPACN-(3,3-dimethylbutyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide
SMILESCn1c(CO)cnc1SCC(=O)NCCC(C)(C)C
InChIInChI=1S/C13H23N3O2S/c1-13(2,3)5-6-14-11(18)9-19-12-15-7-10(8-17)16(12)4/h7,17H,5-6,8-9H2,1-4H3,(H,14,18)
InChIKeyJHMHAWDBZZGLGI-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.56
Rot. Bonds6

About N-(3,3-dimethylbutyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide

N-(3,3-dimethylbutyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide (PubChem CID 111825249) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide
PubChem CID111825249
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC NameN-(3,3-dimethylbutyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide
SMILESCn1c(CO)cnc1SCC(=O)NCCC(C)(C)C
InChIInChI=1S/C13H23N3O2S/c1-13(2,3)5-6-14-11(18)9-19-12-15-7-10(8-17)16(12)4/h7,17H,5-6,8-9H2,1-4H3,(H,14,18)
InChIKeyJHMHAWDBZZGLGI-UHFFFAOYSA-N
XLogP1.56
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(3,3-dimethylbutyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide (CID 111825249) is N-(3,3-dimethylbutyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide is Cn1c(CO)cnc1SCC(=O)NCCC(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide?
The InChIKey is JHMHAWDBZZGLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-13(2,3)5-6-14-11(18)9-19-12-15-7-10(8-17)16(12)4/h7,17H,5-6,8-9H2,1-4H3,(H,14,18).
What are the key properties of N-(3,3-dimethylbutyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide?
N-(3,3-dimethylbutyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide has a molecular weight of 285.41 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 111825249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).