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

C14H22FN5OS2 — CID 57194890

IUPAC3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(2-fluoroethyl)-1,2,5-thiadiazole-3,4-diamine
SMILESCN(C)Cc1ccc(CSCCNc2nsnc2NCCF)o1
InChIInChI=1S/C14H22FN5OS2/c1-20(2)9-11-3-4-12(21-11)10-22-8-7-17-14-13(16-6-5-15)18-23-19-14/h3-4H,5-10H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyCHXJFQPHSZBHTO-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.92
Rot. Bonds11

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

3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(2-fluoroethyl)-1,2,5-thiadiazole-3,4-diamine (PubChem CID 57194890) has the molecular formula C14H22FN5OS2 and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(2-fluoroethyl)-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(2-fluoroethyl)-1,2,5-thiadiazole-3,4-diamine
PubChem CID57194890
Molecular FormulaC14H22FN5OS2
Molecular Weight359.50 g/mol
Exact Mass359.12
IUPAC Name3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(2-fluoroethyl)-1,2,5-thiadiazole-3,4-diamine
SMILESCN(C)Cc1ccc(CSCCNc2nsnc2NCCF)o1
InChIInChI=1S/C14H22FN5OS2/c1-20(2)9-11-3-4-12(21-11)10-22-8-7-17-14-13(16-6-5-15)18-23-19-14/h3-4H,5-10H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyCHXJFQPHSZBHTO-UHFFFAOYSA-N
XLogP2.92
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.92
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]-4-N-(2-fluoroethyl)-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(2-fluoroethyl)-1,2,5-thiadiazole-3,4-diamine (CID 57194890) is 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(2-fluoroethyl)-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(2-fluoroethyl)-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(2-fluoroethyl)-1,2,5-thiadiazole-3,4-diamine is CN(C)Cc1ccc(CSCCNc2nsnc2NCCF)o1.
What is the InChIKey of 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(2-fluoroethyl)-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is CHXJFQPHSZBHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN5OS2/c1-20(2)9-11-3-4-12(21-11)10-22-8-7-17-14-13(16-6-5-15)18-23-19-14/h3-4H,5-10H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(2-fluoroethyl)-1,2,5-thiadiazole-3,4-diamine?
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-(2-fluoroethyl)-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 359.50 g/mol, XLogP of 2.92, 11 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]-4-N-(2-fluoroethyl)-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 57194890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).