3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butanethioamide

C9H16N4O2S2 — CID 63223329

IUPAC3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C9H16N4O2S2/c1-7(4-8(10)16)13(3)17(14,15)9-5-12(2)6-11-9/h5-7H,4H2,1-3H3,(H2,10,16)
InChIKeyDNQCNBDGIMAYKV-UHFFFAOYSA-N
MW276.39 g/mol
LogP0.11
Rot. Bonds5

About 3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butanethioamide

3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butanethioamide (PubChem CID 63223329) has the molecular formula C9H16N4O2S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butanethioamide.

Molecular Properties

Compound Name3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butanethioamide
PubChem CID63223329
Molecular FormulaC9H16N4O2S2
Molecular Weight276.39 g/mol
Exact Mass276.07
IUPAC Name3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C9H16N4O2S2/c1-7(4-8(10)16)13(3)17(14,15)9-5-12(2)6-11-9/h5-7H,4H2,1-3H3,(H2,10,16)
InChIKeyDNQCNBDGIMAYKV-UHFFFAOYSA-N
XLogP0.11
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 50.11
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-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butanethioamide?
The IUPAC name of 3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butanethioamide (CID 63223329) is 3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butanethioamide.
What is the SMILES notation for 3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butanethioamide?
The canonical SMILES for 3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butanethioamide is CC(CC(N)=S)N(C)S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of 3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butanethioamide?
The InChIKey is DNQCNBDGIMAYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S2/c1-7(4-8(10)16)13(3)17(14,15)9-5-12(2)6-11-9/h5-7H,4H2,1-3H3,(H2,10,16).
What are the key properties of 3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butanethioamide?
3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butanethioamide has a molecular weight of 276.39 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butanethioamide is sourced from PubChem (CID 63223329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).