3-(3-bromophenyl)-N-tert-butyl-1,2,4-thiadiazol-5-amine

C12H14BrN3S — CID 65269243

IUPAC3-(3-bromophenyl)-N-tert-butyl-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)Nc1nc(-c2cccc(Br)c2)ns1
InChIInChI=1S/C12H14BrN3S/c1-12(2,3)15-11-14-10(16-17-11)8-5-4-6-9(13)7-8/h4-7H,1-3H3,(H,14,15,16)
InChIKeyZFAHUDZEOWHHTL-UHFFFAOYSA-N
MW312.24 g/mol
LogP4.18
Rot. Bonds2

About 3-(3-bromophenyl)-N-tert-butyl-1,2,4-thiadiazol-5-amine

3-(3-bromophenyl)-N-tert-butyl-1,2,4-thiadiazol-5-amine (PubChem CID 65269243) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-tert-butyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-tert-butyl-1,2,4-thiadiazol-5-amine
PubChem CID65269243
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name3-(3-bromophenyl)-N-tert-butyl-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)Nc1nc(-c2cccc(Br)c2)ns1
InChIInChI=1S/C12H14BrN3S/c1-12(2,3)15-11-14-10(16-17-11)8-5-4-6-9(13)7-8/h4-7H,1-3H3,(H,14,15,16)
InChIKeyZFAHUDZEOWHHTL-UHFFFAOYSA-N
XLogP4.18
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-tert-butyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(3-bromophenyl)-N-tert-butyl-1,2,4-thiadiazol-5-amine (CID 65269243) is 3-(3-bromophenyl)-N-tert-butyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(3-bromophenyl)-N-tert-butyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(3-bromophenyl)-N-tert-butyl-1,2,4-thiadiazol-5-amine is CC(C)(C)Nc1nc(-c2cccc(Br)c2)ns1.
What is the InChIKey of 3-(3-bromophenyl)-N-tert-butyl-1,2,4-thiadiazol-5-amine?
The InChIKey is ZFAHUDZEOWHHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-12(2,3)15-11-14-10(16-17-11)8-5-4-6-9(13)7-8/h4-7H,1-3H3,(H,14,15,16).
What are the key properties of 3-(3-bromophenyl)-N-tert-butyl-1,2,4-thiadiazol-5-amine?
3-(3-bromophenyl)-N-tert-butyl-1,2,4-thiadiazol-5-amine has a molecular weight of 312.24 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-tert-butyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65269243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).