4-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-N,N-dimethyl-1-oxido-1,2,5-thiadiazol-1-ium-3-amine

C14H23N5O2S2 — CID 173438807

IUPAC4-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-N,N-dimethyl-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
SMILESCN(C)Cc1ccoc1CSCC/N=c1\[nH][s+]([O-])nc1N(C)C
InChIInChI=1S/C14H23N5O2S2/c1-18(2)9-11-5-7-21-12(11)10-22-8-6-15-13-14(19(3)4)17-23(20)16-13/h5,7H,6,8-10H2,1-4H3,(H,15,16)
InChIKeyQXTWGJOUOUBSBC-UHFFFAOYSA-N
MW357.51 g/mol
LogP1.69
Rot. Bonds8

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

4-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-N,N-dimethyl-1-oxido-1,2,5-thiadiazol-1-ium-3-amine (PubChem CID 173438807) has the molecular formula C14H23N5O2S2 and a molecular weight of 357.51 g/mol. Its IUPAC name is 4-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-N,N-dimethyl-1-oxido-1,2,5-thiadiazol-1-ium-3-amine.

Molecular Properties

Compound Name4-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-N,N-dimethyl-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
PubChem CID173438807
Molecular FormulaC14H23N5O2S2
Molecular Weight357.51 g/mol
Exact Mass357.13
IUPAC Name4-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-N,N-dimethyl-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
SMILESCN(C)Cc1ccoc1CSCC/N=c1\[nH][s+]([O-])nc1N(C)C
InChIInChI=1S/C14H23N5O2S2/c1-18(2)9-11-5-7-21-12(11)10-22-8-6-15-13-14(19(3)4)17-23(20)16-13/h5,7H,6,8-10H2,1-4H3,(H,15,16)
InChIKeyQXTWGJOUOUBSBC-UHFFFAOYSA-N
XLogP1.69
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.51
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-N,N-dimethyl-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
The IUPAC name of 4-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-N,N-dimethyl-1-oxido-1,2,5-thiadiazol-1-ium-3-amine (CID 173438807) is 4-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-N,N-dimethyl-1-oxido-1,2,5-thiadiazol-1-ium-3-amine.
What is the SMILES notation for 4-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-N,N-dimethyl-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
The canonical SMILES for 4-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-N,N-dimethyl-1-oxido-1,2,5-thiadiazol-1-ium-3-amine is CN(C)Cc1ccoc1CSCC/N=c1\[nH][s+]([O-])nc1N(C)C.
What is the InChIKey of 4-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-N,N-dimethyl-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
The InChIKey is QXTWGJOUOUBSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2S2/c1-18(2)9-11-5-7-21-12(11)10-22-8-6-15-13-14(19(3)4)17-23(20)16-13/h5,7H,6,8-10H2,1-4H3,(H,15,16).
What are the key properties of 4-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-N,N-dimethyl-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
4-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-N,N-dimethyl-1-oxido-1,2,5-thiadiazol-1-ium-3-amine has a molecular weight of 357.51 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-N,N-dimethyl-1-oxido-1,2,5-thiadiazol-1-ium-3-amine is sourced from PubChem (CID 173438807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).