4-[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine

C10H16N6OS3 — CID 173393918

IUPAC4-[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
SMILESCN(C)c1nc(CSCC/N=c2\[nH][s+]([O-])nc2N)cs1
InChIInChI=1S/C10H16N6OS3/c1-16(2)10-13-7(6-19-10)5-18-4-3-12-9-8(11)14-20(17)15-9/h6H,3-5H2,1-2H3,(H2,11,14)(H,12,15)
InChIKeyLMOKQOXCMBLFLR-UHFFFAOYSA-N
MW332.48 g/mol
LogP1.08
Rot. Bonds6

About 4-[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine

4-[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine (PubChem CID 173393918) has the molecular formula C10H16N6OS3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 4-[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine.

Molecular Properties

Compound Name4-[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
PubChem CID173393918
Molecular FormulaC10H16N6OS3
Molecular Weight332.48 g/mol
Exact Mass332.05
IUPAC Name4-[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
SMILESCN(C)c1nc(CSCC/N=c2\[nH][s+]([O-])nc2N)cs1
InChIInChI=1S/C10H16N6OS3/c1-16(2)10-13-7(6-19-10)5-18-4-3-12-9-8(11)14-20(17)15-9/h6H,3-5H2,1-2H3,(H2,11,14)(H,12,15)
InChIKeyLMOKQOXCMBLFLR-UHFFFAOYSA-N
XLogP1.08
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
The IUPAC name of 4-[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine (CID 173393918) is 4-[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine.
What is the SMILES notation for 4-[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
The canonical SMILES for 4-[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine is CN(C)c1nc(CSCC/N=c2\[nH][s+]([O-])nc2N)cs1.
What is the InChIKey of 4-[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
The InChIKey is LMOKQOXCMBLFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6OS3/c1-16(2)10-13-7(6-19-10)5-18-4-3-12-9-8(11)14-20(17)15-9/h6H,3-5H2,1-2H3,(H2,11,14)(H,12,15).
What are the key properties of 4-[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
4-[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine has a molecular weight of 332.48 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine is sourced from PubChem (CID 173393918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).