3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]propanethioamide

C9H16N4O2S2 — CID 62666905

IUPAC3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]propanethioamide
SMILESCCn1cc(S(=O)(=O)NCCC(N)=S)nc1C
InChIInChI=1S/C9H16N4O2S2/c1-3-13-6-9(12-7(13)2)17(14,15)11-5-4-8(10)16/h6,11H,3-5H2,1-2H3,(H2,10,16)
InChIKeyIDXANZVKTWUBJK-UHFFFAOYSA-N
MW276.39 g/mol
LogP0.17
Rot. Bonds6

About 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]propanethioamide

3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]propanethioamide (PubChem CID 62666905) has the molecular formula C9H16N4O2S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]propanethioamide.

Molecular Properties

Compound Name3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]propanethioamide
PubChem CID62666905
Molecular FormulaC9H16N4O2S2
Molecular Weight276.39 g/mol
Exact Mass276.07
IUPAC Name3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]propanethioamide
SMILESCCn1cc(S(=O)(=O)NCCC(N)=S)nc1C
InChIInChI=1S/C9H16N4O2S2/c1-3-13-6-9(12-7(13)2)17(14,15)11-5-4-8(10)16/h6,11H,3-5H2,1-2H3,(H2,10,16)
InChIKeyIDXANZVKTWUBJK-UHFFFAOYSA-N
XLogP0.17
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 50.17
H-Bond Donors ≤ 52
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)sulfonylamino]propanethioamide?
The IUPAC name of 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]propanethioamide (CID 62666905) is 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]propanethioamide.
What is the SMILES notation for 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]propanethioamide?
The canonical SMILES for 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]propanethioamide is CCn1cc(S(=O)(=O)NCCC(N)=S)nc1C.
What is the InChIKey of 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]propanethioamide?
The InChIKey is IDXANZVKTWUBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S2/c1-3-13-6-9(12-7(13)2)17(14,15)11-5-4-8(10)16/h6,11H,3-5H2,1-2H3,(H2,10,16).
What are the key properties of 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]propanethioamide?
3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]propanethioamide has a molecular weight of 276.39 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]propanethioamide is sourced from PubChem (CID 62666905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).