4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one

C18H17N3OS2 — CID 2107142

IUPAC4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one
SMILESO=C(CCCSc1nnc(Nc2ccccc2)s1)c1ccccc1
InChIInChI=1S/C18H17N3OS2/c22-16(14-8-3-1-4-9-14)12-7-13-23-18-21-20-17(24-18)19-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,19,20)
InChIKeyUPTJZSPFSAMQKA-UHFFFAOYSA-N
MW355.49 g/mol
LogP5.04
Rot. Bonds8

About 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one

4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one (PubChem CID 2107142) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one
PubChem CID2107142
Molecular FormulaC18H17N3OS2
Molecular Weight355.49 g/mol
Exact Mass355.08
IUPAC Name4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one
SMILESO=C(CCCSc1nnc(Nc2ccccc2)s1)c1ccccc1
InChIInChI=1S/C18H17N3OS2/c22-16(14-8-3-1-4-9-14)12-7-13-23-18-21-20-17(24-18)19-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,19,20)
InChIKeyUPTJZSPFSAMQKA-UHFFFAOYSA-N
XLogP5.04
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.49
LogP ≤ 55.04
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

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 2399067
4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 28916143
1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one
CID 43413986
1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 2501781
3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 25392998
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethanesulfonamide
CID 167939499
N-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide
CID 18270840
5-(2-phenoxyethylsulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 2161516
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7855233
3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42667066

Frequently Asked Questions

What is the IUPAC name of 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one?
The IUPAC name of 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one (CID 2107142) is 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one.
What is the SMILES notation for 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one?
The canonical SMILES for 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one is O=C(CCCSc1nnc(Nc2ccccc2)s1)c1ccccc1.
What is the InChIKey of 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one?
The InChIKey is UPTJZSPFSAMQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS2/c22-16(14-8-3-1-4-9-14)12-7-13-23-18-21-20-17(24-18)19-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,19,20).
What are the key properties of 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one?
4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one has a molecular weight of 355.49 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one is sourced from PubChem (CID 2107142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).