2-[4-(thiadiazol-4-yl)phenyl]ethanethioamide

C10H9N3S2 — CID 2739451

IUPAC2-[4-(thiadiazol-4-yl)phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(-c2csnn2)cc1
InChIInChI=1S/C10H9N3S2/c11-10(14)5-7-1-3-8(4-2-7)9-6-15-13-12-9/h1-4,6H,5H2,(H2,11,14)
InChIKeyFFXNUUZEYJHLNE-UHFFFAOYSA-N
MW235.34 g/mol
LogP2.03
Rot. Bonds3

About 2-[4-(thiadiazol-4-yl)phenyl]ethanethioamide

2-[4-(thiadiazol-4-yl)phenyl]ethanethioamide (PubChem CID 2739451) has the molecular formula C10H9N3S2 and a molecular weight of 235.34 g/mol. Its IUPAC name is 2-[4-(thiadiazol-4-yl)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(thiadiazol-4-yl)phenyl]ethanethioamide
PubChem CID2739451
Molecular FormulaC10H9N3S2
Molecular Weight235.34 g/mol
Exact Mass235.02
IUPAC Name2-[4-(thiadiazol-4-yl)phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(-c2csnn2)cc1
InChIInChI=1S/C10H9N3S2/c11-10(14)5-7-1-3-8(4-2-7)9-6-15-13-12-9/h1-4,6H,5H2,(H2,11,14)
InChIKeyFFXNUUZEYJHLNE-UHFFFAOYSA-N
XLogP2.03
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiadiazol-4-yl)phenyl]ethanethioamide?
The IUPAC name of 2-[4-(thiadiazol-4-yl)phenyl]ethanethioamide (CID 2739451) is 2-[4-(thiadiazol-4-yl)phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(thiadiazol-4-yl)phenyl]ethanethioamide?
The canonical SMILES for 2-[4-(thiadiazol-4-yl)phenyl]ethanethioamide is NC(=S)Cc1ccc(-c2csnn2)cc1.
What is the InChIKey of 2-[4-(thiadiazol-4-yl)phenyl]ethanethioamide?
The InChIKey is FFXNUUZEYJHLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3S2/c11-10(14)5-7-1-3-8(4-2-7)9-6-15-13-12-9/h1-4,6H,5H2,(H2,11,14).
What are the key properties of 2-[4-(thiadiazol-4-yl)phenyl]ethanethioamide?
2-[4-(thiadiazol-4-yl)phenyl]ethanethioamide has a molecular weight of 235.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiadiazol-4-yl)phenyl]ethanethioamide is sourced from PubChem (CID 2739451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).