2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide

C9H16N4O2S2 — CID 55068751

IUPAC2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide
SMILESCCCC(NS(=O)(=O)c1cn(C)cn1)C(N)=S
InChIInChI=1S/C9H16N4O2S2/c1-3-4-7(9(10)16)12-17(14,15)8-5-13(2)6-11-8/h5-7,12H,3-4H2,1-2H3,(H2,10,16)
InChIKeyPIXGXWXEKKXNSM-UHFFFAOYSA-N
MW276.39 g/mol
LogP0.15
Rot. Bonds6

About 2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide

2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide (PubChem CID 55068751) has the molecular formula C9H16N4O2S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide.

Molecular Properties

Compound Name2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide
PubChem CID55068751
Molecular FormulaC9H16N4O2S2
Molecular Weight276.39 g/mol
Exact Mass276.07
IUPAC Name2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide
SMILESCCCC(NS(=O)(=O)c1cn(C)cn1)C(N)=S
InChIInChI=1S/C9H16N4O2S2/c1-3-4-7(9(10)16)12-17(14,15)8-5-13(2)6-11-8/h5-7,12H,3-4H2,1-2H3,(H2,10,16)
InChIKeyPIXGXWXEKKXNSM-UHFFFAOYSA-N
XLogP0.15
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 ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]pentanethioamide
CID 62061405
2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid
CID 62374949
N-(1-cyanobutyl)-1-methylimidazole-4-sulfonamide
CID 62374956
N-[(2R)-1-aminohexan-2-yl]-1-methylimidazole-4-sulfonamide
CID 97225498
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylimidazole-4-sulfonamide
CID 79256266
(2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 78989396
2-[(4-fluorophenyl)sulfonylamino]pentanethioamide
CID 61122063
1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide
CID 115662679
N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide
CID 62374094
N-(2-aminobutyl)-1-methylimidazole-4-sulfonamide
CID 63730763
1-methyl-N-pentylimidazole-4-sulfonamide
CID 18961136
2-(quinolin-5-ylsulfonylamino)pentanethioamide
CID 104773636

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide?
The IUPAC name of 2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide (CID 55068751) is 2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide.
What is the SMILES notation for 2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide?
The canonical SMILES for 2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide is CCCC(NS(=O)(=O)c1cn(C)cn1)C(N)=S.
What is the InChIKey of 2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide?
The InChIKey is PIXGXWXEKKXNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S2/c1-3-4-7(9(10)16)12-17(14,15)8-5-13(2)6-11-8/h5-7,12H,3-4H2,1-2H3,(H2,10,16).
What are the key properties of 2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide?
2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide has a molecular weight of 276.39 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide is sourced from PubChem (CID 55068751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).