3-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C13H13N3O2S3 — CID 2957429

IUPAC3-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESNC(=O)CCSc1nnc(SCC(=O)c2ccccc2)s1
InChIInChI=1S/C13H13N3O2S3/c14-11(18)6-7-19-12-15-16-13(21-12)20-8-10(17)9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,14,18)
InChIKeyLSLXHTUGJOVHNZ-UHFFFAOYSA-N
MW339.47 g/mol
LogP2.48
Rot. Bonds8

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

3-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 2957429) has the molecular formula C13H13N3O2S3 and a molecular weight of 339.47 g/mol. Its IUPAC name is 3-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name3-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID2957429
Molecular FormulaC13H13N3O2S3
Molecular Weight339.47 g/mol
Exact Mass339.02
IUPAC Name3-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESNC(=O)CCSc1nnc(SCC(=O)c2ccccc2)s1
InChIInChI=1S/C13H13N3O2S3/c14-11(18)6-7-19-12-15-16-13(21-12)20-8-10(17)9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,14,18)
InChIKeyLSLXHTUGJOVHNZ-UHFFFAOYSA-N
XLogP2.48
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 84602735
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 115659222
2-[[5-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30399584
N-[(1R)-1-cyclopropylethyl]-2-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 40795223
4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2107142
3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide
CID 24571885
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 58800883
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
CID 52988728
5-oxo-5-phenylpentanamide
CID 3787245
2-[[5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 2414449

Frequently Asked Questions

What is the IUPAC name of 3-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of 3-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 2957429) is 3-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for 3-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for 3-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is NC(=O)CCSc1nnc(SCC(=O)c2ccccc2)s1.
What is the InChIKey of 3-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is LSLXHTUGJOVHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S3/c14-11(18)6-7-19-12-15-16-13(21-12)20-8-10(17)9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,14,18).
What are the key properties of 3-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
3-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 339.47 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 2957429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).