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

C12H12FN3OS2 — CID 7191134

IUPACN-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCc2ccccc2F)s1
InChIInChI=1S/C12H12FN3OS2/c1-2-10(17)14-11-15-16-12(19-11)18-7-8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H,14,15,17)
InChIKeyODBROLVLACJCGY-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.32
Rot. Bonds5

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

N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 7191134) has the molecular formula C12H12FN3OS2 and a molecular weight of 297.38 g/mol. Its IUPAC name is N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID7191134
Molecular FormulaC12H12FN3OS2
Molecular Weight297.38 g/mol
Exact Mass297.04
IUPAC NameN-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCc2ccccc2F)s1
InChIInChI=1S/C12H12FN3OS2/c1-2-10(17)14-11-15-16-12(19-11)18-7-8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H,14,15,17)
InChIKeyODBROLVLACJCGY-UHFFFAOYSA-N
XLogP3.32
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 7191134) is N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(SCc2ccccc2F)s1.
What is the InChIKey of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is ODBROLVLACJCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS2/c1-2-10(17)14-11-15-16-12(19-11)18-7-8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H,14,15,17).
What are the key properties of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 297.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 7191134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).