N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine

C13H16F2N2OS2 — CID 104588552

IUPACN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
SMILESCC(CNCc1ccc(CSC(F)F)o1)c1nccs1
InChIInChI=1S/C13H16F2N2OS2/c1-9(12-17-4-5-19-12)6-16-7-10-2-3-11(18-10)8-20-13(14)15/h2-5,9,13,16H,6-8H2,1H3
InChIKeyGMCZKHDJZJOQRL-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.09
Rot. Bonds8

About N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine

N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine (PubChem CID 104588552) has the molecular formula C13H16F2N2OS2 and a molecular weight of 318.41 g/mol. Its IUPAC name is N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
PubChem CID104588552
Molecular FormulaC13H16F2N2OS2
Molecular Weight318.41 g/mol
Exact Mass318.07
IUPAC NameN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
SMILESCC(CNCc1ccc(CSC(F)F)o1)c1nccs1
InChIInChI=1S/C13H16F2N2OS2/c1-9(12-17-4-5-19-12)6-16-7-10-2-3-11(18-10)8-20-13(14)15/h2-5,9,13,16H,6-8H2,1H3
InChIKeyGMCZKHDJZJOQRL-UHFFFAOYSA-N
XLogP4.09
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
The IUPAC name of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine (CID 104588552) is N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine.
What is the SMILES notation for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
The canonical SMILES for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine is CC(CNCc1ccc(CSC(F)F)o1)c1nccs1.
What is the InChIKey of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
The InChIKey is GMCZKHDJZJOQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2OS2/c1-9(12-17-4-5-19-12)6-16-7-10-2-3-11(18-10)8-20-13(14)15/h2-5,9,13,16H,6-8H2,1H3.
What are the key properties of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine has a molecular weight of 318.41 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine is sourced from PubChem (CID 104588552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).