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

C12H13N3OS3 — CID 2985157

IUPACN-benzyl-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCSc1nsc(SCC(=O)NCc2ccccc2)n1
InChIInChI=1S/C12H13N3OS3/c1-17-11-14-12(19-15-11)18-8-10(16)13-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,16)
InChIKeyYYMCRSFGLRECIC-UHFFFAOYSA-N
MW311.46 g/mol
LogP2.67
Rot. Bonds6

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

N-benzyl-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide (PubChem CID 2985157) has the molecular formula C12H13N3OS3 and a molecular weight of 311.46 g/mol. Its IUPAC name is N-benzyl-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
PubChem CID2985157
Molecular FormulaC12H13N3OS3
Molecular Weight311.46 g/mol
Exact Mass311.02
IUPAC NameN-benzyl-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCSc1nsc(SCC(=O)NCc2ccccc2)n1
InChIInChI=1S/C12H13N3OS3/c1-17-11-14-12(19-15-11)18-8-10(16)13-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,16)
InChIKeyYYMCRSFGLRECIC-UHFFFAOYSA-N
XLogP2.67
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide (CID 2985157) is N-benzyl-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide is CSc1nsc(SCC(=O)NCc2ccccc2)n1.
What is the InChIKey of N-benzyl-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The InChIKey is YYMCRSFGLRECIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS3/c1-17-11-14-12(19-15-11)18-8-10(16)13-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,16).
What are the key properties of N-benzyl-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
N-benzyl-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide has a molecular weight of 311.46 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 2985157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).