5-(2,4-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione

C10H11N3S2 — CID 696254

IUPAC5-(2,4-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESCc1ccc(Nc2n[nH]c(=S)s2)c(C)c1
InChIInChI=1S/C10H11N3S2/c1-6-3-4-8(7(2)5-6)11-9-12-13-10(14)15-9/h3-5H,1-2H3,(H,11,12)(H,13,14)
InChIKeyOAVVZALYHPMJPU-UHFFFAOYSA-N
MW237.35 g/mol
LogP3.56
Rot. Bonds2

About 5-(2,4-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione

5-(2,4-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 696254) has the molecular formula C10H11N3S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 5-(2,4-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2,4-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID696254
Molecular FormulaC10H11N3S2
Molecular Weight237.35 g/mol
Exact Mass237.04
IUPAC Name5-(2,4-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESCc1ccc(Nc2n[nH]c(=S)s2)c(C)c1
InChIInChI=1S/C10H11N3S2/c1-6-3-4-8(7(2)5-6)11-9-12-13-10(14)15-9/h3-5H,1-2H3,(H,11,12)(H,13,14)
InChIKeyOAVVZALYHPMJPU-UHFFFAOYSA-N
XLogP3.56
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 53.56
H-Bond Donors ≤ 52
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 5-(2,4-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2,4-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione (CID 696254) is 5-(2,4-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2,4-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2,4-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione is Cc1ccc(Nc2n[nH]c(=S)s2)c(C)c1.
What is the InChIKey of 5-(2,4-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is OAVVZALYHPMJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S2/c1-6-3-4-8(7(2)5-6)11-9-12-13-10(14)15-9/h3-5H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 5-(2,4-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione?
5-(2,4-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 237.35 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 696254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).