1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one

C15H18FN3OS2 — CID 2501781

IUPAC1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
SMILESCC(C)Nc1nnc(SCCCC(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C15H18FN3OS2/c1-10(2)17-14-18-19-15(22-14)21-9-3-4-13(20)11-5-7-12(16)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyYFBPNVFZFUXQEP-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.25
Rot. Bonds8

About 1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one

1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one (PubChem CID 2501781) has the molecular formula C15H18FN3OS2 and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
PubChem CID2501781
Molecular FormulaC15H18FN3OS2
Molecular Weight339.46 g/mol
Exact Mass339.09
IUPAC Name1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
SMILESCC(C)Nc1nnc(SCCCC(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C15H18FN3OS2/c1-10(2)17-14-18-19-15(22-14)21-9-3-4-13(20)11-5-7-12(16)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyYFBPNVFZFUXQEP-UHFFFAOYSA-N
XLogP4.25
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 63737311
1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 51258731
(2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 41279333
4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2107142
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24569030
1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 2399067
2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516262
4-(4-fluorophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 51241875
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 16516156
N-(4-acetamidophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516322
1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 63739077
3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100527445

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one (CID 2501781) is 1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one is CC(C)Nc1nnc(SCCCC(=O)c2ccc(F)cc2)s1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
The InChIKey is YFBPNVFZFUXQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS2/c1-10(2)17-14-18-19-15(22-14)21-9-3-4-13(20)11-5-7-12(16)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one has a molecular weight of 339.46 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 2501781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).