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

C14H16FN3OS2 — CID 63737311

IUPAC4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
SMILESCN(C)c1nnc(SCCCC(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C14H16FN3OS2/c1-18(2)13-16-17-14(21-13)20-9-3-4-12(19)10-5-7-11(15)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyGKYJBGUHCRQBPB-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.50
Rot. Bonds7

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

4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 63737311) has the molecular formula C14H16FN3OS2 and a molecular weight of 325.43 g/mol. Its IUPAC name is 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
PubChem CID63737311
Molecular FormulaC14H16FN3OS2
Molecular Weight325.43 g/mol
Exact Mass325.07
IUPAC Name4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
SMILESCN(C)c1nnc(SCCCC(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C14H16FN3OS2/c1-18(2)13-16-17-14(21-13)20-9-3-4-12(19)10-5-7-11(15)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyGKYJBGUHCRQBPB-UHFFFAOYSA-N
XLogP3.50
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 63739077
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 115659222
1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 2501781
1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 51258731
4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43218954
methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 63737450
6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid
CID 106714499
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanehydrazide
CID 63737003
4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43793961
N-(2-aminophenyl)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 63738165
1-(4-fluorophenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 2083205
5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738508

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one (CID 63737311) is 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one is CN(C)c1nnc(SCCCC(=O)c2ccc(F)cc2)s1.
What is the InChIKey of 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is GKYJBGUHCRQBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS2/c1-18(2)13-16-17-14(21-13)20-9-3-4-12(19)10-5-7-11(15)8-6-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one?
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 325.43 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 63737311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).