6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate

C11H18N4O2S2 — CID 88782676

IUPAC6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCCCCN1C(=O)C(=O)N(C)C1=S
InChIInChI=1S/C11H18N4O2S2/c1-14-8(16)9(17)15(11(14)18)6-4-2-3-5-7-19-10(12)13/h2-7H2,1H3,(H3,12,13)
InChIKeyVUAIIGNVNAEWJJ-UHFFFAOYSA-N
MW302.43 g/mol
LogP0.76
Rot. Bonds7

About 6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate

6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate (PubChem CID 88782676) has the molecular formula C11H18N4O2S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate.

Molecular Properties

Compound Name6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate
PubChem CID88782676
Molecular FormulaC11H18N4O2S2
Molecular Weight302.43 g/mol
Exact Mass302.09
IUPAC Name6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCCCCN1C(=O)C(=O)N(C)C1=S
InChIInChI=1S/C11H18N4O2S2/c1-14-8(16)9(17)15(11(14)18)6-4-2-3-5-7-19-10(12)13/h2-7H2,1H3,(H3,12,13)
InChIKeyVUAIIGNVNAEWJJ-UHFFFAOYSA-N
XLogP0.76
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate?
The IUPAC name of 6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate (CID 88782676) is 6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate.
What is the SMILES notation for 6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate?
The canonical SMILES for 6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate is [H]/N=C(\N)SCCCCCCN1C(=O)C(=O)N(C)C1=S.
What is the InChIKey of 6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate?
The InChIKey is VUAIIGNVNAEWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S2/c1-14-8(16)9(17)15(11(14)18)6-4-2-3-5-7-19-10(12)13/h2-7H2,1H3,(H3,12,13).
What are the key properties of 6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate?
6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate has a molecular weight of 302.43 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate is sourced from PubChem (CID 88782676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).