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

C13H21N5O2S2 — CID 173416095

IUPAC4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
SMILESCN(C)CCc1ccc(CSCC/N=c2\[nH][s+]([O-])nc2N)o1
InChIInChI=1S/C13H21N5O2S2/c1-18(2)7-5-10-3-4-11(20-10)9-21-8-6-15-13-12(14)16-22(19)17-13/h3-4H,5-9H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyFEYGYHQAYQRKEE-UHFFFAOYSA-N
MW343.48 g/mol
LogP1.25
Rot. Bonds8

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

4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine (PubChem CID 173416095) has the molecular formula C13H21N5O2S2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine.

Molecular Properties

Compound Name4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
PubChem CID173416095
Molecular FormulaC13H21N5O2S2
Molecular Weight343.48 g/mol
Exact Mass343.11
IUPAC Name4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
SMILESCN(C)CCc1ccc(CSCC/N=c2\[nH][s+]([O-])nc2N)o1
InChIInChI=1S/C13H21N5O2S2/c1-18(2)7-5-10-3-4-11(20-10)9-21-8-6-15-13-12(14)16-22(19)17-13/h3-4H,5-9H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyFEYGYHQAYQRKEE-UHFFFAOYSA-N
XLogP1.25
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 51.25
H-Bond Donors ≤ 52
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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Related Compounds

4-[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
CID 173393918
N,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine
CID 173416112
1-oxido-4-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethylimino]-1,2,5-thiadiazol-1-ium-3-amine
CID 173412565
1-[5-[2-[[1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
CID 135849594
1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-3-[[5-[(dimethylamino)methyl]-2-methyl-3H-furan-2-yl]sulfanyl]propan-2-ol
CID 173407122
N,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine
CID 135988460
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1λ6,4,2-benzodithiazine-7-sulfonamide
CID 136821701
ethyl 4-amino-1-oxido-3-[2-(pyridin-2-ylmethylsulfanyl)ethylimino]-1,2-thiazol-1-ium-5-carboxylate
CID 173366358
(E)-3-[5-(2-aminoethylsulfanylmethyl)furan-2-yl]-N,N-dimethylprop-2-en-1-amine
CID 70536138
(Z)-1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-4-[4-[(dimethylamino)methyl]-2-pyridinyl]but-2-en-2-ol
CID 173361549
1-[4-[4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]piperazin-1-yl]ethanone
CID 57097873
1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine
CID 70398920

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
The IUPAC name of 4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine (CID 173416095) is 4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine.
What is the SMILES notation for 4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
The canonical SMILES for 4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine is CN(C)CCc1ccc(CSCC/N=c2\[nH][s+]([O-])nc2N)o1.
What is the InChIKey of 4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
The InChIKey is FEYGYHQAYQRKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S2/c1-18(2)7-5-10-3-4-11(20-10)9-21-8-6-15-13-12(14)16-22(19)17-13/h3-4H,5-9H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of 4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine has a molecular weight of 343.48 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine is sourced from PubChem (CID 173416095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).