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

C14H17N3OS3 — CID 46990493

IUPACN-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-phenylsulfanylacetamide
SMILESCc1nnc(SCCCNC(=O)CSc2ccccc2)s1
InChIInChI=1S/C14H17N3OS3/c1-11-16-17-14(21-11)19-9-5-8-15-13(18)10-20-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,15,18)
InChIKeyHLFQKKFGMMXMGA-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.24
Rot. Bonds8

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

N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-phenylsulfanylacetamide (PubChem CID 46990493) has the molecular formula C14H17N3OS3 and a molecular weight of 339.51 g/mol. Its IUPAC name is N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-phenylsulfanylacetamide
PubChem CID46990493
Molecular FormulaC14H17N3OS3
Molecular Weight339.51 g/mol
Exact Mass339.05
IUPAC NameN-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-phenylsulfanylacetamide
SMILESCc1nnc(SCCCNC(=O)CSc2ccccc2)s1
InChIInChI=1S/C14H17N3OS3/c1-11-16-17-14(21-11)19-9-5-8-15-13(18)10-20-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,15,18)
InChIKeyHLFQKKFGMMXMGA-UHFFFAOYSA-N
XLogP3.24
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-phenylsulfanylacetamide (CID 46990493) is N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-phenylsulfanylacetamide is Cc1nnc(SCCCNC(=O)CSc2ccccc2)s1.
What is the InChIKey of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-phenylsulfanylacetamide?
The InChIKey is HLFQKKFGMMXMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS3/c1-11-16-17-14(21-11)19-9-5-8-15-13(18)10-20-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,15,18).
What are the key properties of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-phenylsulfanylacetamide?
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-phenylsulfanylacetamide has a molecular weight of 339.51 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 46990493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).