3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanethioamide

C11H20N4O2S2 — CID 55030437

IUPAC3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanethioamide
SMILESCCn1cc(S(=O)(=O)N(C)CC(C)C(N)=S)nc1C
InChIInChI=1S/C11H20N4O2S2/c1-5-15-7-10(13-9(15)3)19(16,17)14(4)6-8(2)11(12)18/h7-8H,5-6H2,1-4H3,(H2,12,18)
InChIKeyZLAYWAMMYZTHJR-UHFFFAOYSA-N
MW304.44 g/mol
LogP0.75
Rot. Bonds6

About 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanethioamide

3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanethioamide (PubChem CID 55030437) has the molecular formula C11H20N4O2S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanethioamide
PubChem CID55030437
Molecular FormulaC11H20N4O2S2
Molecular Weight304.44 g/mol
Exact Mass304.10
IUPAC Name3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanethioamide
SMILESCCn1cc(S(=O)(=O)N(C)CC(C)C(N)=S)nc1C
InChIInChI=1S/C11H20N4O2S2/c1-5-15-7-10(13-9(15)3)19(16,17)14(4)6-8(2)11(12)18/h7-8H,5-6H2,1-4H3,(H2,12,18)
InChIKeyZLAYWAMMYZTHJR-UHFFFAOYSA-N
XLogP0.75
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanethioamide (CID 55030437) is 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanethioamide is CCn1cc(S(=O)(=O)N(C)CC(C)C(N)=S)nc1C.
What is the InChIKey of 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanethioamide?
The InChIKey is ZLAYWAMMYZTHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S2/c1-5-15-7-10(13-9(15)3)19(16,17)14(4)6-8(2)11(12)18/h7-8H,5-6H2,1-4H3,(H2,12,18).
What are the key properties of 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanethioamide?
3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanethioamide has a molecular weight of 304.44 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanethioamide is sourced from PubChem (CID 55030437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).