4-[[4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]butanenitrile

C16H24N6OS2 — CID 56979402

IUPAC4-[[4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]butanenitrile
SMILESCN(C)Cc1ccc(CSCCNc2nsnc2NCCCC#N)o1
InChIInChI=1S/C16H24N6OS2/c1-22(2)11-13-5-6-14(23-13)12-24-10-9-19-16-15(20-25-21-16)18-8-4-3-7-17/h5-6H,3-4,8-12H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyZXMRPKDNNJGESJ-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.25
Rot. Bonds12

About 4-[[4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]butanenitrile

4-[[4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]butanenitrile (PubChem CID 56979402) has the molecular formula C16H24N6OS2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 4-[[4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]butanenitrile
PubChem CID56979402
Molecular FormulaC16H24N6OS2
Molecular Weight380.54 g/mol
Exact Mass380.15
IUPAC Name4-[[4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]butanenitrile
SMILESCN(C)Cc1ccc(CSCCNc2nsnc2NCCCC#N)o1
InChIInChI=1S/C16H24N6OS2/c1-22(2)11-13-5-6-14(23-13)12-24-10-9-19-16-15(20-25-21-16)18-8-4-3-7-17/h5-6H,3-4,8-12H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyZXMRPKDNNJGESJ-UHFFFAOYSA-N
XLogP3.25
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 4-[[4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]butanenitrile?
The IUPAC name of 4-[[4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]butanenitrile (CID 56979402) is 4-[[4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]butanenitrile.
What is the SMILES notation for 4-[[4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]butanenitrile?
The canonical SMILES for 4-[[4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]butanenitrile is CN(C)Cc1ccc(CSCCNc2nsnc2NCCCC#N)o1.
What is the InChIKey of 4-[[4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]butanenitrile?
The InChIKey is ZXMRPKDNNJGESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6OS2/c1-22(2)11-13-5-6-14(23-13)12-24-10-9-19-16-15(20-25-21-16)18-8-4-3-7-17/h5-6H,3-4,8-12H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of 4-[[4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]butanenitrile?
4-[[4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]butanenitrile has a molecular weight of 380.54 g/mol, XLogP of 3.25, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]amino]butanenitrile is sourced from PubChem (CID 56979402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).