3-(2-imidazol-1-ylethylsulfanyl)-N-methylbutanamide

C10H17N3OS — CID 22000007

IUPAC3-(2-imidazol-1-ylethylsulfanyl)-N-methylbutanamide
SMILESCNC(=O)CC(C)SCCn1ccnc1
InChIInChI=1S/C10H17N3OS/c1-9(7-10(14)11-2)15-6-5-13-4-3-12-8-13/h3-4,8-9H,5-7H2,1-2H3,(H,11,14)
InChIKeyGLXSNVRPFLFOAP-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.14
Rot. Bonds6

About 3-(2-imidazol-1-ylethylsulfanyl)-N-methylbutanamide

3-(2-imidazol-1-ylethylsulfanyl)-N-methylbutanamide (PubChem CID 22000007) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-(2-imidazol-1-ylethylsulfanyl)-N-methylbutanamide.

Molecular Properties

Compound Name3-(2-imidazol-1-ylethylsulfanyl)-N-methylbutanamide
PubChem CID22000007
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name3-(2-imidazol-1-ylethylsulfanyl)-N-methylbutanamide
SMILESCNC(=O)CC(C)SCCn1ccnc1
InChIInChI=1S/C10H17N3OS/c1-9(7-10(14)11-2)15-6-5-13-4-3-12-8-13/h3-4,8-9H,5-7H2,1-2H3,(H,11,14)
InChIKeyGLXSNVRPFLFOAP-UHFFFAOYSA-N
XLogP1.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazol-1-ylethylsulfanyl)-N-methylbutanamide?
The IUPAC name of 3-(2-imidazol-1-ylethylsulfanyl)-N-methylbutanamide (CID 22000007) is 3-(2-imidazol-1-ylethylsulfanyl)-N-methylbutanamide.
What is the SMILES notation for 3-(2-imidazol-1-ylethylsulfanyl)-N-methylbutanamide?
The canonical SMILES for 3-(2-imidazol-1-ylethylsulfanyl)-N-methylbutanamide is CNC(=O)CC(C)SCCn1ccnc1.
What is the InChIKey of 3-(2-imidazol-1-ylethylsulfanyl)-N-methylbutanamide?
The InChIKey is GLXSNVRPFLFOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-9(7-10(14)11-2)15-6-5-13-4-3-12-8-13/h3-4,8-9H,5-7H2,1-2H3,(H,11,14).
What are the key properties of 3-(2-imidazol-1-ylethylsulfanyl)-N-methylbutanamide?
3-(2-imidazol-1-ylethylsulfanyl)-N-methylbutanamide has a molecular weight of 227.33 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazol-1-ylethylsulfanyl)-N-methylbutanamide is sourced from PubChem (CID 22000007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).