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

C14H20F3N5OS2 — CID 57005173

IUPAC4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-N-(2,2,2-trifluoroethyl)-1,2,5-thiadiazole-3,4-diamine
SMILESCN(C)Cc1ccc(CSCCNc2nsnc2NCC(F)(F)F)o1
InChIInChI=1S/C14H20F3N5OS2/c1-22(2)7-10-3-4-11(23-10)8-24-6-5-18-12-13(21-25-20-12)19-9-14(15,16)17/h3-4H,5-9H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyLVJMLNSVWCLDLD-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.51
Rot. Bonds10

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

4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-N-(2,2,2-trifluoroethyl)-1,2,5-thiadiazole-3,4-diamine (PubChem CID 57005173) has the molecular formula C14H20F3N5OS2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-N-(2,2,2-trifluoroethyl)-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-N-(2,2,2-trifluoroethyl)-1,2,5-thiadiazole-3,4-diamine
PubChem CID57005173
Molecular FormulaC14H20F3N5OS2
Molecular Weight395.48 g/mol
Exact Mass395.11
IUPAC Name4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-N-(2,2,2-trifluoroethyl)-1,2,5-thiadiazole-3,4-diamine
SMILESCN(C)Cc1ccc(CSCCNc2nsnc2NCC(F)(F)F)o1
InChIInChI=1S/C14H20F3N5OS2/c1-22(2)7-10-3-4-11(23-10)8-24-6-5-18-12-13(21-25-20-12)19-9-14(15,16)17/h3-4H,5-9H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyLVJMLNSVWCLDLD-UHFFFAOYSA-N
XLogP3.51
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.51
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 4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-N-(2,2,2-trifluoroethyl)-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-N-(2,2,2-trifluoroethyl)-1,2,5-thiadiazole-3,4-diamine (CID 57005173) is 4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-N-(2,2,2-trifluoroethyl)-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-N-(2,2,2-trifluoroethyl)-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-N-(2,2,2-trifluoroethyl)-1,2,5-thiadiazole-3,4-diamine is CN(C)Cc1ccc(CSCCNc2nsnc2NCC(F)(F)F)o1.
What is the InChIKey of 4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-N-(2,2,2-trifluoroethyl)-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is LVJMLNSVWCLDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5OS2/c1-22(2)7-10-3-4-11(23-10)8-24-6-5-18-12-13(21-25-20-12)19-9-14(15,16)17/h3-4H,5-9H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of 4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-N-(2,2,2-trifluoroethyl)-1,2,5-thiadiazole-3,4-diamine?
4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-N-(2,2,2-trifluoroethyl)-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 395.48 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-N-(2,2,2-trifluoroethyl)-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 57005173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).