3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide

C12H22N4O3S2 — CID 63287765

IUPAC3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide
SMILESCCn1cc(S(=O)(=O)N(CCOC)CCC(N)=S)nc1C
InChIInChI=1S/C12H22N4O3S2/c1-4-15-9-12(14-10(15)2)21(17,18)16(7-8-19-3)6-5-11(13)20/h9H,4-8H2,1-3H3,(H2,13,20)
InChIKeyCQVPQAYWFISGDP-UHFFFAOYSA-N
MW334.47 g/mol
LogP0.52
Rot. Bonds9

About 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide

3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide (PubChem CID 63287765) has the molecular formula C12H22N4O3S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide
PubChem CID63287765
Molecular FormulaC12H22N4O3S2
Molecular Weight334.47 g/mol
Exact Mass334.11
IUPAC Name3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide
SMILESCCn1cc(S(=O)(=O)N(CCOC)CCC(N)=S)nc1C
InChIInChI=1S/C12H22N4O3S2/c1-4-15-9-12(14-10(15)2)21(17,18)16(7-8-19-3)6-5-11(13)20/h9H,4-8H2,1-3H3,(H2,13,20)
InChIKeyCQVPQAYWFISGDP-UHFFFAOYSA-N
XLogP0.52
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methoxyethyl)amino]propanethioamide?
The IUPAC name of 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide (CID 63287765) is 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide.
What is the SMILES notation for 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide?
The canonical SMILES for 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide is CCn1cc(S(=O)(=O)N(CCOC)CCC(N)=S)nc1C.
What is the InChIKey of 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide?
The InChIKey is CQVPQAYWFISGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S2/c1-4-15-9-12(14-10(15)2)21(17,18)16(7-8-19-3)6-5-11(13)20/h9H,4-8H2,1-3H3,(H2,13,20).
What are the key properties of 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide?
3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide has a molecular weight of 334.47 g/mol, XLogP of 0.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide is sourced from PubChem (CID 63287765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).