3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide

C12H13N3OS2 — CID 714643

IUPAC3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide
SMILESCc1nnc(SCCC(=O)Nc2ccccc2)s1
InChIInChI=1S/C12H13N3OS2/c1-9-14-15-12(18-9)17-8-7-11(16)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,16)
InChIKeyAQQLNFCYIXIEAQ-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.97
Rot. Bonds5

About 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide

3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide (PubChem CID 714643) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide
PubChem CID714643
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide
SMILESCc1nnc(SCCC(=O)Nc2ccccc2)s1
InChIInChI=1S/C12H13N3OS2/c1-9-14-15-12(18-9)17-8-7-11(16)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,16)
InChIKeyAQQLNFCYIXIEAQ-UHFFFAOYSA-N
XLogP2.97
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 4105913
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(2-phenylethenyl)phenyl]acetamide
CID 606943
N-carbamoyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 47135642
3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 25392998
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide
CID 51141795
3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-N-phenylpropanamide
CID 43250458
3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 51303613
N-(5-amino-2-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 60876936
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 17383488
N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 672788
N-(3-cyanophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2507447
N-(2-aminophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 60875606

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide?
The IUPAC name of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide (CID 714643) is 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide is Cc1nnc(SCCC(=O)Nc2ccccc2)s1.
What is the InChIKey of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide?
The InChIKey is AQQLNFCYIXIEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-9-14-15-12(18-9)17-8-7-11(16)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,16).
What are the key properties of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide?
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide has a molecular weight of 279.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 714643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).