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

C11H19N3OS — CID 71018894

IUPAC2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]propanamide
SMILESCC(C)CCn1cc(C(C)C(N)=O)[nH]c1=S
InChIInChI=1S/C11H19N3OS/c1-7(2)4-5-14-6-9(13-11(14)16)8(3)10(12)15/h6-8H,4-5H2,1-3H3,(H2,12,15)(H,13,16)
InChIKeyFVDIZBKRIHZMKU-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.18
Rot. Bonds5

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

2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]propanamide (PubChem CID 71018894) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]propanamide.

Molecular Properties

Compound Name2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]propanamide
PubChem CID71018894
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]propanamide
SMILESCC(C)CCn1cc(C(C)C(N)=O)[nH]c1=S
InChIInChI=1S/C11H19N3OS/c1-7(2)4-5-14-6-9(13-11(14)16)8(3)10(12)15/h6-8H,4-5H2,1-3H3,(H2,12,15)(H,13,16)
InChIKeyFVDIZBKRIHZMKU-UHFFFAOYSA-N
XLogP2.18
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.18
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]propanamide?
The IUPAC name of 2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]propanamide (CID 71018894) is 2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]propanamide.
What is the SMILES notation for 2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]propanamide?
The canonical SMILES for 2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]propanamide is CC(C)CCn1cc(C(C)C(N)=O)[nH]c1=S.
What is the InChIKey of 2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]propanamide?
The InChIKey is FVDIZBKRIHZMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-7(2)4-5-14-6-9(13-11(14)16)8(3)10(12)15/h6-8H,4-5H2,1-3H3,(H2,12,15)(H,13,16).
What are the key properties of 2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]propanamide?
2-[3-(3-methylbutyl)-2-sulfanylidene-1H-imidazol-5-yl]propanamide has a molecular weight of 241.36 g/mol, XLogP of 2.18, 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]propanamide is sourced from PubChem (CID 71018894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).