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

C10H10BrN3S2 — CID 107575717

IUPAC5-(4-bromo-3,5-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESCc1cc(Nc2n[nH]c(=S)s2)cc(C)c1Br
InChIInChI=1S/C10H10BrN3S2/c1-5-3-7(4-6(2)8(5)11)12-9-13-14-10(15)16-9/h3-4H,1-2H3,(H,12,13)(H,14,15)
InChIKeySCHMJLRQMWZITO-UHFFFAOYSA-N
MW316.25 g/mol
LogP4.32
Rot. Bonds2

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

5-(4-bromo-3,5-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 107575717) has the molecular formula C10H10BrN3S2 and a molecular weight of 316.25 g/mol. Its IUPAC name is 5-(4-bromo-3,5-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(4-bromo-3,5-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID107575717
Molecular FormulaC10H10BrN3S2
Molecular Weight316.25 g/mol
Exact Mass314.95
IUPAC Name5-(4-bromo-3,5-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESCc1cc(Nc2n[nH]c(=S)s2)cc(C)c1Br
InChIInChI=1S/C10H10BrN3S2/c1-5-3-7(4-6(2)8(5)11)12-9-13-14-10(15)16-9/h3-4H,1-2H3,(H,12,13)(H,14,15)
InChIKeySCHMJLRQMWZITO-UHFFFAOYSA-N
XLogP4.32
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 54.32
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-(4-bromo-3,5-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(4-bromo-3,5-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione (CID 107575717) is 5-(4-bromo-3,5-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(4-bromo-3,5-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(4-bromo-3,5-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione is Cc1cc(Nc2n[nH]c(=S)s2)cc(C)c1Br.
What is the InChIKey of 5-(4-bromo-3,5-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is SCHMJLRQMWZITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3S2/c1-5-3-7(4-6(2)8(5)11)12-9-13-14-10(15)16-9/h3-4H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 5-(4-bromo-3,5-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione?
5-(4-bromo-3,5-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 316.25 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3,5-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 107575717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).