2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one

C12H13N3OS2 — CID 3413328

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)Sc2nnc(N)s2)cc1
InChIInChI=1S/C12H13N3OS2/c1-7-3-5-9(6-4-7)10(16)8(2)17-12-15-14-11(13)18-12/h3-6,8H,1-2H3,(H2,13,14)
InChIKeyJZWYGUVAUASIJU-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.79
Rot. Bonds4

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one (PubChem CID 3413328) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
PubChem CID3413328
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)Sc2nnc(N)s2)cc1
InChIInChI=1S/C12H13N3OS2/c1-7-3-5-9(6-4-7)10(16)8(2)17-12-15-14-11(13)18-12/h3-6,8H,1-2H3,(H2,13,14)
InChIKeyJZWYGUVAUASIJU-UHFFFAOYSA-N
XLogP2.79
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one (CID 3413328) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)C(C)Sc2nnc(N)s2)cc1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one?
The InChIKey is JZWYGUVAUASIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-7-3-5-9(6-4-7)10(16)8(2)17-12-15-14-11(13)18-12/h3-6,8H,1-2H3,(H2,13,14).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one has a molecular weight of 279.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 3413328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).