1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one

C20H20BrN3OS2 — CID 2399067

IUPAC1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
SMILESCc1cccc(C)c1Nc1nnc(SCCCC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C20H20BrN3OS2/c1-13-5-3-6-14(2)18(13)22-19-23-24-20(27-19)26-12-4-7-17(25)15-8-10-16(21)11-9-15/h3,5-6,8-11H,4,7,12H2,1-2H3,(H,22,23)
InChIKeyQOJDYQCSUDOAPK-UHFFFAOYSA-N
MW462.44 g/mol
LogP6.42
Rot. Bonds8

About 1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one

1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one (PubChem CID 2399067) has the molecular formula C20H20BrN3OS2 and a molecular weight of 462.44 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
PubChem CID2399067
Molecular FormulaC20H20BrN3OS2
Molecular Weight462.44 g/mol
Exact Mass461.02
IUPAC Name1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
SMILESCc1cccc(C)c1Nc1nnc(SCCCC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C20H20BrN3OS2/c1-13-5-3-6-14(2)18(13)22-19-23-24-20(27-19)26-12-4-7-17(25)15-8-10-16(21)11-9-15/h3,5-6,8-11H,4,7,12H2,1-2H3,(H,22,23)
InChIKeyQOJDYQCSUDOAPK-UHFFFAOYSA-N
XLogP6.42
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 56.42
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-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2107142
1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 63739077
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 2385843
1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2410608
1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 2501781
[2-(4-butan-2-ylphenyl)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4851609
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2107085
1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 60626117
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39599961
4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 7503610
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 2175403
N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4030588

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one (CID 2399067) is 1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one is Cc1cccc(C)c1Nc1nnc(SCCCC(=O)c2ccc(Br)cc2)s1.
What is the InChIKey of 1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
The InChIKey is QOJDYQCSUDOAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3OS2/c1-13-5-3-6-14(2)18(13)22-19-23-24-20(27-19)26-12-4-7-17(25)15-8-10-16(21)11-9-15/h3,5-6,8-11H,4,7,12H2,1-2H3,(H,22,23).
What are the key properties of 1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one has a molecular weight of 462.44 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 2399067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).