3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine

C11H18N6O2S2 — CID 135702422

IUPAC3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
SMILESC/N=C1\NS(=O)(=O)N\C1=N\CCSCc1ncn(C)c1C
InChIInChI=1S/C11H18N6O2S2/c1-8-9(14-7-17(8)3)6-20-5-4-13-11-10(12-2)15-21(18,19)16-11/h7H,4-6H2,1-3H3,(H,12,15)(H,13,16)
InChIKeyOUNSCUNSLHNZHQ-UHFFFAOYSA-N
MW330.44 g/mol
LogP-0.17
Rot. Bonds5

About 3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine

3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine (PubChem CID 135702422) has the molecular formula C11H18N6O2S2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine.

Molecular Properties

Compound Name3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
PubChem CID135702422
Molecular FormulaC11H18N6O2S2
Molecular Weight330.44 g/mol
Exact Mass330.09
IUPAC Name3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
SMILESC/N=C1\NS(=O)(=O)N\C1=N\CCSCc1ncn(C)c1C
InChIInChI=1S/C11H18N6O2S2/c1-8-9(14-7-17(8)3)6-20-5-4-13-11-10(12-2)15-21(18,19)16-11/h7H,4-6H2,1-3H3,(H,12,15)(H,13,16)
InChIKeyOUNSCUNSLHNZHQ-UHFFFAOYSA-N
XLogP-0.17
TPSA100.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine?
The IUPAC name of 3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine (CID 135702422) is 3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine.
What is the SMILES notation for 3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine?
The canonical SMILES for 3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine is C/N=C1\NS(=O)(=O)N\C1=N\CCSCc1ncn(C)c1C.
What is the InChIKey of 3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine?
The InChIKey is OUNSCUNSLHNZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2S2/c1-8-9(14-7-17(8)3)6-20-5-4-13-11-10(12-2)15-21(18,19)16-11/h7H,4-6H2,1-3H3,(H,12,15)(H,13,16).
What are the key properties of 3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine?
3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine has a molecular weight of 330.44 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine is sourced from PubChem (CID 135702422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).