N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]propanamide

C13H14FN3OS2 — CID 879486

IUPACN-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(CSCc2ccc(F)cc2)s1
InChIInChI=1S/C13H14FN3OS2/c1-2-11(18)15-13-17-16-12(20-13)8-19-7-9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17,18)
InChIKeyINXXEMHZYRJDHR-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.46
Rot. Bonds6

About N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]propanamide

N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 879486) has the molecular formula C13H14FN3OS2 and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID879486
Molecular FormulaC13H14FN3OS2
Molecular Weight311.41 g/mol
Exact Mass311.06
IUPAC NameN-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(CSCc2ccc(F)cc2)s1
InChIInChI=1S/C13H14FN3OS2/c1-2-11(18)15-13-17-16-12(20-13)8-19-7-9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17,18)
InChIKeyINXXEMHZYRJDHR-UHFFFAOYSA-N
XLogP3.46
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 879486) is N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(CSCc2ccc(F)cc2)s1.
What is the InChIKey of N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is INXXEMHZYRJDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS2/c1-2-11(18)15-13-17-16-12(20-13)8-19-7-9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17,18).
What are the key properties of N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 311.41 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 879486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).