N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide

C16H15N3OS3 — CID 7191376

IUPACN-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESCc1ccccc1CSc1nnc(NC(=O)Cc2cccs2)s1
InChIInChI=1S/C16H15N3OS3/c1-11-5-2-3-6-12(11)10-22-16-19-18-15(23-16)17-14(20)9-13-7-4-8-21-13/h2-8H,9-10H2,1H3,(H,17,18,20)
InChIKeyRRXRUCYKAYEUQV-UHFFFAOYSA-N
MW361.52 g/mol
LogP4.38
Rot. Bonds6

About N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide

N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (PubChem CID 7191376) has the molecular formula C16H15N3OS3 and a molecular weight of 361.52 g/mol. Its IUPAC name is N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
PubChem CID7191376
Molecular FormulaC16H15N3OS3
Molecular Weight361.52 g/mol
Exact Mass361.04
IUPAC NameN-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESCc1ccccc1CSc1nnc(NC(=O)Cc2cccs2)s1
InChIInChI=1S/C16H15N3OS3/c1-11-5-2-3-6-12(11)10-22-16-19-18-15(23-16)17-14(20)9-13-7-4-8-21-13/h2-8H,9-10H2,1H3,(H,17,18,20)
InChIKeyRRXRUCYKAYEUQV-UHFFFAOYSA-N
XLogP4.38
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (CID 7191376) is N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is Cc1ccccc1CSc1nnc(NC(=O)Cc2cccs2)s1.
What is the InChIKey of N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The InChIKey is RRXRUCYKAYEUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS3/c1-11-5-2-3-6-12(11)10-22-16-19-18-15(23-16)17-14(20)9-13-7-4-8-21-13/h2-8H,9-10H2,1H3,(H,17,18,20).
What are the key properties of N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide has a molecular weight of 361.52 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 7191376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).