3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine

C12H19N5OS2 — CID 13458067

IUPAC3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
SMILESCN(C)Cc1ccc(CSCCNc2nsnc2N)o1
InChIInChI=1S/C12H19N5OS2/c1-17(2)7-9-3-4-10(18-9)8-19-6-5-14-12-11(13)15-20-16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyXLMCTHGDIZFBND-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.12
Rot. Bonds8

About 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine

3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine (PubChem CID 13458067) has the molecular formula C12H19N5OS2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
PubChem CID13458067
Molecular FormulaC12H19N5OS2
Molecular Weight313.45 g/mol
Exact Mass313.10
IUPAC Name3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine
SMILESCN(C)Cc1ccc(CSCCNc2nsnc2N)o1
InChIInChI=1S/C12H19N5OS2/c1-17(2)7-9-3-4-10(18-9)8-19-6-5-14-12-11(13)15-20-16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyXLMCTHGDIZFBND-UHFFFAOYSA-N
XLogP2.12
TPSA80.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine (CID 13458067) is 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine is CN(C)Cc1ccc(CSCCNc2nsnc2N)o1.
What is the InChIKey of 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is XLMCTHGDIZFBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS2/c1-17(2)7-9-3-4-10(18-9)8-19-6-5-14-12-11(13)15-20-16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine?
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 313.45 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 13458067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).