2,2-bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone

C12H10N6OS4 — CID 3654621

IUPAC2,2-bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
SMILESNc1nnc(SC(Sc2nnc(N)s2)C(=O)c2ccccc2)s1
InChIInChI=1S/C12H10N6OS4/c13-9-15-17-11(22-9)20-8(21-12-18-16-10(14)23-12)7(19)6-4-2-1-3-5-6/h1-5,8H,(H2,13,15)(H2,14,16)
InChIKeyVZRJJXBHSLHGQL-UHFFFAOYSA-N
MW382.52 g/mol
LogP2.65
Rot. Bonds6

About 2,2-bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone

2,2-bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone (PubChem CID 3654621) has the molecular formula C12H10N6OS4 and a molecular weight of 382.52 g/mol. Its IUPAC name is 2,2-bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2,2-bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
PubChem CID3654621
Molecular FormulaC12H10N6OS4
Molecular Weight382.52 g/mol
Exact Mass381.98
IUPAC Name2,2-bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
SMILESNc1nnc(SC(Sc2nnc(N)s2)C(=O)c2ccccc2)s1
InChIInChI=1S/C12H10N6OS4/c13-9-15-17-11(22-9)20-8(21-12-18-16-10(14)23-12)7(19)6-4-2-1-3-5-6/h1-5,8H,(H2,13,15)(H2,14,16)
InChIKeyVZRJJXBHSLHGQL-UHFFFAOYSA-N
XLogP2.65
TPSA120.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 673893
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2086647
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 5185807
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one
CID 2398937
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2441871
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 2522294
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 3413328
2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-1-biphenyl-4-yl-ethanone
CID 602369
2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-1-phenylethanone
CID 673933
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 723662
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 24715522
2-((5-Amino-1,3,4-thiadiazol-2-yl)thio)-1-(3-chlorophenyl)ethanone
CID 24321452

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2,2-bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone (CID 3654621) is 2,2-bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2,2-bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2,2-bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone is Nc1nnc(SC(Sc2nnc(N)s2)C(=O)c2ccccc2)s1.
What is the InChIKey of 2,2-bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone?
The InChIKey is VZRJJXBHSLHGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6OS4/c13-9-15-17-11(22-9)20-8(21-12-18-16-10(14)23-12)7(19)6-4-2-1-3-5-6/h1-5,8H,(H2,13,15)(H2,14,16).
What are the key properties of 2,2-bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone?
2,2-bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone has a molecular weight of 382.52 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 3654621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).