3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide

C12H11N3OS — CID 4621052

IUPAC3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)Nc2nncs2)cc1
InChIInChI=1S/C12H11N3OS/c1-9-2-4-10(5-3-9)6-7-11(16)14-12-15-13-8-17-12/h2-8H,1H3,(H,14,15,16)
InChIKeyTUHXATQMBUWWEZ-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.50
Rot. Bonds3

About 3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide

3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 4621052) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID4621052
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)Nc2nncs2)cc1
InChIInChI=1S/C12H11N3OS/c1-9-2-4-10(5-3-9)6-7-11(16)14-12-15-13-8-17-12/h2-8H,1H3,(H,14,15,16)
InChIKeyTUHXATQMBUWWEZ-UHFFFAOYSA-N
XLogP2.50
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-chlorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 6289125
3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 887856
3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 732155
(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 108768245
(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 57403076
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
CID 6214244
(2E,4E)-N-(1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide
CID 122358747
3-(4-methoxyphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2790166
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 4259251
5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43474374
3-(4-bromothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 71870762
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
CID 53269402

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 4621052) is 3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide is Cc1ccc(C=CC(=O)Nc2nncs2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is TUHXATQMBUWWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-9-2-4-10(5-3-9)6-7-11(16)14-12-15-13-8-17-12/h2-8H,1H3,(H,14,15,16).
What are the key properties of 3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 245.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 4621052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).