4-N-methyl-3-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-oxido-1,2,5-thiadiazolidin-1-ium-3,4-diimine;hydrochloride

C10H17ClN6OS2 — CID 173416125

IUPAC4-N-methyl-3-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-oxido-1,2,5-thiadiazolidin-1-ium-3,4-diimine;hydrochloride
SMILESC/N=c1\[nH][s+]([O-])[nH]\c1=N/CCSCc1nc[nH]c1C.Cl
InChIInChI=1S/C10H16N6OS2.ClH/c1-7-8(14-6-13-7)5-18-4-3-12-10-9(11-2)15-19(17)16-10;/h6H,3-5H2,1-2H3,(H,11,15)(H,12,16)(H,13,14);1H
InChIKeyQBLBTEIPBUPWBA-UHFFFAOYSA-N
MW336.87 g/mol
LogP0.89
Rot. Bonds5

About 4-N-methyl-3-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-oxido-1,2,5-thiadiazolidin-1-ium-3,4-diimine;hydrochloride

4-N-methyl-3-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-oxido-1,2,5-thiadiazolidin-1-ium-3,4-diimine;hydrochloride (PubChem CID 173416125) has the molecular formula C10H17ClN6OS2 and a molecular weight of 336.87 g/mol. Its IUPAC name is 4-N-methyl-3-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-oxido-1,2,5-thiadiazolidin-1-ium-3,4-diimine;hydrochloride.

Molecular Properties

Compound Name4-N-methyl-3-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-oxido-1,2,5-thiadiazolidin-1-ium-3,4-diimine;hydrochloride
PubChem CID173416125
Molecular FormulaC10H17ClN6OS2
Molecular Weight336.87 g/mol
Exact Mass336.06
IUPAC Name4-N-methyl-3-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-oxido-1,2,5-thiadiazolidin-1-ium-3,4-diimine;hydrochloride
SMILESC/N=c1\[nH][s+]([O-])[nH]\c1=N/CCSCc1nc[nH]c1C.Cl
InChIInChI=1S/C10H16N6OS2.ClH/c1-7-8(14-6-13-7)5-18-4-3-12-10-9(11-2)15-19(17)16-10;/h6H,3-5H2,1-2H3,(H,11,15)(H,12,16)(H,13,14);1H
InChIKeyQBLBTEIPBUPWBA-UHFFFAOYSA-N
XLogP0.89
TPSA108.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-3-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-oxido-1,2,5-thiadiazolidin-1-ium-3,4-diimine;hydrochloride?
The IUPAC name of 4-N-methyl-3-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-oxido-1,2,5-thiadiazolidin-1-ium-3,4-diimine;hydrochloride (CID 173416125) is 4-N-methyl-3-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-oxido-1,2,5-thiadiazolidin-1-ium-3,4-diimine;hydrochloride.
What is the SMILES notation for 4-N-methyl-3-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-oxido-1,2,5-thiadiazolidin-1-ium-3,4-diimine;hydrochloride?
The canonical SMILES for 4-N-methyl-3-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-oxido-1,2,5-thiadiazolidin-1-ium-3,4-diimine;hydrochloride is C/N=c1\[nH][s+]([O-])[nH]\c1=N/CCSCc1nc[nH]c1C.Cl.
What is the InChIKey of 4-N-methyl-3-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-oxido-1,2,5-thiadiazolidin-1-ium-3,4-diimine;hydrochloride?
The InChIKey is QBLBTEIPBUPWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6OS2.ClH/c1-7-8(14-6-13-7)5-18-4-3-12-10-9(11-2)15-19(17)16-10;/h6H,3-5H2,1-2H3,(H,11,15)(H,12,16)(H,13,14);1H.
What are the key properties of 4-N-methyl-3-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-oxido-1,2,5-thiadiazolidin-1-ium-3,4-diimine;hydrochloride?
4-N-methyl-3-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-oxido-1,2,5-thiadiazolidin-1-ium-3,4-diimine;hydrochloride has a molecular weight of 336.87 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-3-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-oxido-1,2,5-thiadiazolidin-1-ium-3,4-diimine;hydrochloride is sourced from PubChem (CID 173416125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).