2-benzylsulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C12H13N3OS2 — CID 4687100

IUPAC2-benzylsulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CSCc2ccccc2)s1
InChIInChI=1S/C12H13N3OS2/c1-9-14-15-12(18-9)13-11(16)8-17-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,15,16)
InChIKeyHQTCUWYHYXGKLE-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.72
Rot. Bonds5

About 2-benzylsulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-benzylsulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 4687100) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID4687100
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name2-benzylsulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CSCc2ccccc2)s1
InChIInChI=1S/C12H13N3OS2/c1-9-14-15-12(18-9)13-11(16)8-17-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,15,16)
InChIKeyHQTCUWYHYXGKLE-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Acetamide, N-(5-((phenylmethyl)thio)-1,3,4-thiadiazol-2-yl)-
CID 101472
2,2-Dimethyl-N-(5-phenethyl-[1,3,4]thiadiazol-2-yl)-propionamide
CID 821488
N-[5-(4-Fluoro-benzylsulfanylmethyl)-[1,3,4]thiadiazol-2-yl]-3-methyl-butyramide
CID 921781
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
CID 975548
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-phenylmethanesulfonyl-acetamide
CID 1091332
2-[(2-tert-butyl-5-methylphenyl)thio]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2059969
2-(benzenesulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2990341
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3120394
3-phenyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 3158290
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-2-(toluene-4-sulfonyl)-acetamide
CID 3163429
2-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3254349
3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3979946

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 4687100) is 2-benzylsulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1nnc(NC(=O)CSCc2ccccc2)s1.
What is the InChIKey of 2-benzylsulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is HQTCUWYHYXGKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-9-14-15-12(18-9)13-11(16)8-17-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,15,16).
What are the key properties of 2-benzylsulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-benzylsulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 279.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 4687100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).