4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine

C12H19N5O3S2 — CID 135481708

IUPAC4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine
SMILESCN(C)Cc1ccc(CSCC/N=C2\NS(=O)(=O)N=C2N)o1
InChIInChI=1S/C12H19N5O3S2/c1-17(2)7-9-3-4-10(20-9)8-21-6-5-14-12-11(13)15-22(18,19)16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyHOTSJBVHVXZHAJ-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.18
Rot. Bonds7

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

4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine (PubChem CID 135481708) has the molecular formula C12H19N5O3S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine.

Molecular Properties

Compound Name4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine
PubChem CID135481708
Molecular FormulaC12H19N5O3S2
Molecular Weight345.45 g/mol
Exact Mass345.09
IUPAC Name4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine
SMILESCN(C)Cc1ccc(CSCC/N=C2\NS(=O)(=O)N=C2N)o1
InChIInChI=1S/C12H19N5O3S2/c1-17(2)7-9-3-4-10(20-9)8-21-6-5-14-12-11(13)15-22(18,19)16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyHOTSJBVHVXZHAJ-UHFFFAOYSA-N
XLogP0.18
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.18
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 4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine?
The IUPAC name of 4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine (CID 135481708) is 4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine.
What is the SMILES notation for 4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine?
The canonical SMILES for 4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine is CN(C)Cc1ccc(CSCC/N=C2\NS(=O)(=O)N=C2N)o1.
What is the InChIKey of 4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine?
The InChIKey is HOTSJBVHVXZHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3S2/c1-17(2)7-9-3-4-10(20-9)8-21-6-5-14-12-11(13)15-22(18,19)16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of 4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine?
4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine has a molecular weight of 345.45 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine is sourced from PubChem (CID 135481708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).