2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C13H15N3OS2 — CID 7095467

IUPAC2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1ccccc1C(=O)Nc1nnc(SC(C)C)s1
InChIInChI=1S/C13H15N3OS2/c1-8(2)18-13-16-15-12(19-13)14-11(17)10-7-5-4-6-9(10)3/h4-8H,1-3H3,(H,14,15,17)
InChIKeyZPZSZPUURUWPBP-UHFFFAOYSA-N
MW293.42 g/mol
LogP3.60
Rot. Bonds4

About 2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 7095467) has the molecular formula C13H15N3OS2 and a molecular weight of 293.42 g/mol. Its IUPAC name is 2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID7095467
Molecular FormulaC13H15N3OS2
Molecular Weight293.42 g/mol
Exact Mass293.07
IUPAC Name2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1ccccc1C(=O)Nc1nnc(SC(C)C)s1
InChIInChI=1S/C13H15N3OS2/c1-8(2)18-13-16-15-12(19-13)14-11(17)10-7-5-4-6-9(10)3/h4-8H,1-3H3,(H,14,15,17)
InChIKeyZPZSZPUURUWPBP-UHFFFAOYSA-N
XLogP3.60
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 7095467) is 2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is Cc1ccccc1C(=O)Nc1nnc(SC(C)C)s1.
What is the InChIKey of 2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is ZPZSZPUURUWPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS2/c1-8(2)18-13-16-15-12(19-13)14-11(17)10-7-5-4-6-9(10)3/h4-8H,1-3H3,(H,14,15,17).
What are the key properties of 2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 293.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 7095467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).