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

C9H7BrClN3S2 — CID 104724545

IUPAC5-(2-bromo-5-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESCc1cc(Br)c(Nc2n[nH]c(=S)s2)cc1Cl
InChIInChI=1S/C9H7BrClN3S2/c1-4-2-5(10)7(3-6(4)11)12-8-13-14-9(15)16-8/h2-3H,1H3,(H,12,13)(H,14,15)
InChIKeyISBDIMCJPVMWBY-UHFFFAOYSA-N
MW336.67 g/mol
LogP4.67
Rot. Bonds2

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

5-(2-bromo-5-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 104724545) has the molecular formula C9H7BrClN3S2 and a molecular weight of 336.67 g/mol. Its IUPAC name is 5-(2-bromo-5-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2-bromo-5-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID104724545
Molecular FormulaC9H7BrClN3S2
Molecular Weight336.67 g/mol
Exact Mass334.90
IUPAC Name5-(2-bromo-5-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESCc1cc(Br)c(Nc2n[nH]c(=S)s2)cc1Cl
InChIInChI=1S/C9H7BrClN3S2/c1-4-2-5(10)7(3-6(4)11)12-8-13-14-9(15)16-8/h2-3H,1H3,(H,12,13)(H,14,15)
InChIKeyISBDIMCJPVMWBY-UHFFFAOYSA-N
XLogP4.67
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.67
LogP ≤ 54.67
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-bromo-5-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2-bromo-5-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione (CID 104724545) is 5-(2-bromo-5-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2-bromo-5-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2-bromo-5-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione is Cc1cc(Br)c(Nc2n[nH]c(=S)s2)cc1Cl.
What is the InChIKey of 5-(2-bromo-5-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is ISBDIMCJPVMWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN3S2/c1-4-2-5(10)7(3-6(4)11)12-8-13-14-9(15)16-8/h2-3H,1H3,(H,12,13)(H,14,15).
What are the key properties of 5-(2-bromo-5-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione?
5-(2-bromo-5-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 336.67 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-5-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 104724545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).