2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]acetamide

C10H17N3OS — CID 71018901

IUPAC2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]acetamide
SMILESCC(C)CCn1cc(CC(N)=O)[nH]c1=S
InChIInChI=1S/C10H17N3OS/c1-7(2)3-4-13-6-8(5-9(11)14)12-10(13)15/h6-7H,3-5H2,1-2H3,(H2,11,14)(H,12,15)
InChIKeyGOBDJBUQHJUAPG-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.62
Rot. Bonds5

About 2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]acetamide

2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]acetamide (PubChem CID 71018901) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]acetamide
PubChem CID71018901
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]acetamide
SMILESCC(C)CCn1cc(CC(N)=O)[nH]c1=S
InChIInChI=1S/C10H17N3OS/c1-7(2)3-4-13-6-8(5-9(11)14)12-10(13)15/h6-7H,3-5H2,1-2H3,(H2,11,14)(H,12,15)
InChIKeyGOBDJBUQHJUAPG-UHFFFAOYSA-N
XLogP1.62
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]acetamide?
The IUPAC name of 2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]acetamide (CID 71018901) is 2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]acetamide.
What is the SMILES notation for 2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]acetamide?
The canonical SMILES for 2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]acetamide is CC(C)CCn1cc(CC(N)=O)[nH]c1=S.
What is the InChIKey of 2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]acetamide?
The InChIKey is GOBDJBUQHJUAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-7(2)3-4-13-6-8(5-9(11)14)12-10(13)15/h6-7H,3-5H2,1-2H3,(H2,11,14)(H,12,15).
What are the key properties of 2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]acetamide?
2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]acetamide has a molecular weight of 227.33 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]acetamide is sourced from PubChem (CID 71018901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).