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

C13H16F2N2OS2 — CID 115680199

IUPACN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCc1cnc(C(C)NCc2ccc(CSC(F)F)o2)s1
InChIInChI=1S/C13H16F2N2OS2/c1-8-5-17-12(20-8)9(2)16-6-10-3-4-11(18-10)7-19-13(14)15/h3-5,9,13,16H,6-7H2,1-2H3
InChIKeyCHLRPBMFOZTEQR-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.35
Rot. Bonds7

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

N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine (PubChem CID 115680199) 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]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
PubChem CID115680199
Molecular FormulaC13H16F2N2OS2
Molecular Weight318.41 g/mol
Exact Mass318.07
IUPAC NameN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCc1cnc(C(C)NCc2ccc(CSC(F)F)o2)s1
InChIInChI=1S/C13H16F2N2OS2/c1-8-5-17-12(20-8)9(2)16-6-10-3-4-11(18-10)7-19-13(14)15/h3-5,9,13,16H,6-7H2,1-2H3
InChIKeyCHLRPBMFOZTEQR-UHFFFAOYSA-N
XLogP4.35
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.35
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]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine (CID 115680199) is N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine is Cc1cnc(C(C)NCc2ccc(CSC(F)F)o2)s1.
What is the InChIKey of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The InChIKey is CHLRPBMFOZTEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2OS2/c1-8-5-17-12(20-8)9(2)16-6-10-3-4-11(18-10)7-19-13(14)15/h3-5,9,13,16H,6-7H2,1-2H3.
What are the key properties of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine?
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine has a molecular weight of 318.41 g/mol, XLogP of 4.35, 7 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]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 115680199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).