2-[(4-aminophenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C12H14N4OS2 — CID 82178462

IUPAC2-[(4-aminophenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CSCc2ccc(N)cc2)s1
InChIInChI=1S/C12H14N4OS2/c1-8-15-16-12(19-8)14-11(17)7-18-6-9-2-4-10(13)5-3-9/h2-5H,6-7,13H2,1H3,(H,14,16,17)
InChIKeyJBDWETQXCRDXHQ-UHFFFAOYSA-N
MW294.41 g/mol
LogP2.30
Rot. Bonds5

About 2-[(4-aminophenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-[(4-aminophenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 82178462) has the molecular formula C12H14N4OS2 and a molecular weight of 294.41 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-aminophenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID82178462
Molecular FormulaC12H14N4OS2
Molecular Weight294.41 g/mol
Exact Mass294.06
IUPAC Name2-[(4-aminophenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CSCc2ccc(N)cc2)s1
InChIInChI=1S/C12H14N4OS2/c1-8-15-16-12(19-8)14-11(17)7-18-6-9-2-4-10(13)5-3-9/h2-5H,6-7,13H2,1H3,(H,14,16,17)
InChIKeyJBDWETQXCRDXHQ-UHFFFAOYSA-N
XLogP2.30
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methylphenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18081156
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 7920080
2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18894676
2-[(4-methylphenyl)methylsulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 92507887
2-[(4-methylphenyl)methylsulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 16615164
2-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 808377
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5149159
2-(3,4-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18077203
5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpentanoic acid
CID 117097930
2-[(4-bromophenyl)methylsulfanyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100759898
2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 94804216
2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4119585

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[(4-aminophenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 82178462) is 2-[(4-aminophenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4-aminophenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4-aminophenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1nnc(NC(=O)CSCc2ccc(N)cc2)s1.
What is the InChIKey of 2-[(4-aminophenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is JBDWETQXCRDXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS2/c1-8-15-16-12(19-8)14-11(17)7-18-6-9-2-4-10(13)5-3-9/h2-5H,6-7,13H2,1H3,(H,14,16,17).
What are the key properties of 2-[(4-aminophenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[(4-aminophenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 294.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 82178462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).