2-hydroxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-methylsulfanylbutanamide

C11H19N3O2S2 — CID 77081218

IUPAC2-hydroxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-methylsulfanylbutanamide
SMILESCSCCC(O)C(=O)NCCSc1nccn1C
InChIInChI=1S/C11H19N3O2S2/c1-14-6-4-13-11(14)18-8-5-12-10(16)9(15)3-7-17-2/h4,6,9,15H,3,5,7-8H2,1-2H3,(H,12,16)
InChIKeyDRVQVOQOLMGMKN-UHFFFAOYSA-N
MW289.43 g/mol
LogP0.74
Rot. Bonds8

About 2-hydroxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-methylsulfanylbutanamide

2-hydroxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-methylsulfanylbutanamide (PubChem CID 77081218) has the molecular formula C11H19N3O2S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 2-hydroxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-hydroxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-methylsulfanylbutanamide
PubChem CID77081218
Molecular FormulaC11H19N3O2S2
Molecular Weight289.43 g/mol
Exact Mass289.09
IUPAC Name2-hydroxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-methylsulfanylbutanamide
SMILESCSCCC(O)C(=O)NCCSc1nccn1C
InChIInChI=1S/C11H19N3O2S2/c1-14-6-4-13-11(14)18-8-5-12-10(16)9(15)3-7-17-2/h4,6,9,15H,3,5,7-8H2,1-2H3,(H,12,16)
InChIKeyDRVQVOQOLMGMKN-UHFFFAOYSA-N
XLogP0.74
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-hydroxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-methylsulfanylbutanamide (CID 77081218) is 2-hydroxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-hydroxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-hydroxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-methylsulfanylbutanamide is CSCCC(O)C(=O)NCCSc1nccn1C.
What is the InChIKey of 2-hydroxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-methylsulfanylbutanamide?
The InChIKey is DRVQVOQOLMGMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S2/c1-14-6-4-13-11(14)18-8-5-12-10(16)9(15)3-7-17-2/h4,6,9,15H,3,5,7-8H2,1-2H3,(H,12,16).
What are the key properties of 2-hydroxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-methylsulfanylbutanamide?
2-hydroxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-methylsulfanylbutanamide has a molecular weight of 289.43 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 77081218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).