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

C13H15N3OS2 — CID 852230

IUPACN-(4-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCc1ccc(NC(=O)CCSc2nnc(C)s2)cc1
InChIInChI=1S/C13H15N3OS2/c1-9-3-5-11(6-4-9)14-12(17)7-8-18-13-16-15-10(2)19-13/h3-6H,7-8H2,1-2H3,(H,14,17)
InChIKeyIKNQIXDZRGSOSG-UHFFFAOYSA-N
MW293.42 g/mol
LogP3.28
Rot. Bonds5

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

N-(4-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 852230) has the molecular formula C13H15N3OS2 and a molecular weight of 293.42 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID852230
Molecular FormulaC13H15N3OS2
Molecular Weight293.42 g/mol
Exact Mass293.07
IUPAC NameN-(4-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCc1ccc(NC(=O)CCSc2nnc(C)s2)cc1
InChIInChI=1S/C13H15N3OS2/c1-9-3-5-11(6-4-9)14-12(17)7-8-18-13-16-15-10(2)19-13/h3-6H,7-8H2,1-2H3,(H,14,17)
InChIKeyIKNQIXDZRGSOSG-UHFFFAOYSA-N
XLogP3.28
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 852230) is N-(4-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is Cc1ccc(NC(=O)CCSc2nnc(C)s2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is IKNQIXDZRGSOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS2/c1-9-3-5-11(6-4-9)14-12(17)7-8-18-13-16-15-10(2)19-13/h3-6H,7-8H2,1-2H3,(H,14,17).
What are the key properties of N-(4-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
N-(4-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 293.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 852230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).