1-[5-(2-aminophenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]butan-1-one

C14H19N3OS — CID 57398821

IUPAC1-[5-(2-aminophenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]butan-1-one
SMILESCCCC(=O)N1N=C(c2ccccc2N)SC1(C)C
InChIInChI=1S/C14H19N3OS/c1-4-7-12(18)17-14(2,3)19-13(16-17)10-8-5-6-9-11(10)15/h5-6,8-9H,4,7,15H2,1-3H3
InChIKeyGEGUZQXYRMBGLT-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.04
Rot. Bonds3

About 1-[5-(2-aminophenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]butan-1-one

1-[5-(2-aminophenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]butan-1-one (PubChem CID 57398821) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-[5-(2-aminophenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(2-aminophenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]butan-1-one
PubChem CID57398821
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name1-[5-(2-aminophenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]butan-1-one
SMILESCCCC(=O)N1N=C(c2ccccc2N)SC1(C)C
InChIInChI=1S/C14H19N3OS/c1-4-7-12(18)17-14(2,3)19-13(16-17)10-8-5-6-9-11(10)15/h5-6,8-9H,4,7,15H2,1-3H3
InChIKeyGEGUZQXYRMBGLT-UHFFFAOYSA-N
XLogP3.04
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-aminophenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]butan-1-one?
The IUPAC name of 1-[5-(2-aminophenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]butan-1-one (CID 57398821) is 1-[5-(2-aminophenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]butan-1-one.
What is the SMILES notation for 1-[5-(2-aminophenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]butan-1-one?
The canonical SMILES for 1-[5-(2-aminophenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]butan-1-one is CCCC(=O)N1N=C(c2ccccc2N)SC1(C)C.
What is the InChIKey of 1-[5-(2-aminophenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]butan-1-one?
The InChIKey is GEGUZQXYRMBGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-4-7-12(18)17-14(2,3)19-13(16-17)10-8-5-6-9-11(10)15/h5-6,8-9H,4,7,15H2,1-3H3.
What are the key properties of 1-[5-(2-aminophenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]butan-1-one?
1-[5-(2-aminophenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]butan-1-one has a molecular weight of 277.39 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-aminophenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]butan-1-one is sourced from PubChem (CID 57398821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).