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

C12H22N4O2S2 — CID 62066618

IUPAC3-[ethyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide
SMILESCCCn1cc(S(=O)(=O)N(CC)CCC(N)=S)nc1C
InChIInChI=1S/C12H22N4O2S2/c1-4-7-15-9-12(14-10(15)3)20(17,18)16(5-2)8-6-11(13)19/h9H,4-8H2,1-3H3,(H2,13,19)
InChIKeyLBDOQTXNERDZHW-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.29
Rot. Bonds8

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

3-[ethyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide (PubChem CID 62066618) has the molecular formula C12H22N4O2S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 3-[ethyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide.

Molecular Properties

Compound Name3-[ethyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide
PubChem CID62066618
Molecular FormulaC12H22N4O2S2
Molecular Weight318.47 g/mol
Exact Mass318.12
IUPAC Name3-[ethyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide
SMILESCCCn1cc(S(=O)(=O)N(CC)CCC(N)=S)nc1C
InChIInChI=1S/C12H22N4O2S2/c1-4-7-15-9-12(14-10(15)3)20(17,18)16(5-2)8-6-11(13)19/h9H,4-8H2,1-3H3,(H2,13,19)
InChIKeyLBDOQTXNERDZHW-UHFFFAOYSA-N
XLogP1.29
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.29
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-[ethyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide?
The IUPAC name of 3-[ethyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide (CID 62066618) is 3-[ethyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide.
What is the SMILES notation for 3-[ethyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide?
The canonical SMILES for 3-[ethyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide is CCCn1cc(S(=O)(=O)N(CC)CCC(N)=S)nc1C.
What is the InChIKey of 3-[ethyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide?
The InChIKey is LBDOQTXNERDZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2/c1-4-7-15-9-12(14-10(15)3)20(17,18)16(5-2)8-6-11(13)19/h9H,4-8H2,1-3H3,(H2,13,19).
What are the key properties of 3-[ethyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide?
3-[ethyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide has a molecular weight of 318.47 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide is sourced from PubChem (CID 62066618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).