3-(2-bromo-3,4-difluorophenyl)-N-methyl-1,2,4-thiadiazol-5-amine

C9H6BrF2N3S — CID 107541096

IUPAC3-(2-bromo-3,4-difluorophenyl)-N-methyl-1,2,4-thiadiazol-5-amine
SMILESCNc1nc(-c2ccc(F)c(F)c2Br)ns1
InChIInChI=1S/C9H6BrF2N3S/c1-13-9-14-8(15-16-9)4-2-3-5(11)7(12)6(4)10/h2-3H,1H3,(H,13,14,15)
InChIKeyXXXCJLKURDLMJL-UHFFFAOYSA-N
MW306.14 g/mol
LogP3.29
Rot. Bonds2

About 3-(2-bromo-3,4-difluorophenyl)-N-methyl-1,2,4-thiadiazol-5-amine

3-(2-bromo-3,4-difluorophenyl)-N-methyl-1,2,4-thiadiazol-5-amine (PubChem CID 107541096) has the molecular formula C9H6BrF2N3S and a molecular weight of 306.14 g/mol. Its IUPAC name is 3-(2-bromo-3,4-difluorophenyl)-N-methyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(2-bromo-3,4-difluorophenyl)-N-methyl-1,2,4-thiadiazol-5-amine
PubChem CID107541096
Molecular FormulaC9H6BrF2N3S
Molecular Weight306.14 g/mol
Exact Mass304.94
IUPAC Name3-(2-bromo-3,4-difluorophenyl)-N-methyl-1,2,4-thiadiazol-5-amine
SMILESCNc1nc(-c2ccc(F)c(F)c2Br)ns1
InChIInChI=1S/C9H6BrF2N3S/c1-13-9-14-8(15-16-9)4-2-3-5(11)7(12)6(4)10/h2-3H,1H3,(H,13,14,15)
InChIKeyXXXCJLKURDLMJL-UHFFFAOYSA-N
XLogP3.29
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4,6-dibromo-2-(2-bromo-3,4-difluorophenyl)pyrimidine
CID 107537902
2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodo-N-methylpyrimidin-4-amine
CID 107539760
2-(2-bromo-3,4-difluorophenyl)-N-methyl-6-propylpyrimidin-4-amine
CID 107539712
[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]hydrazine
CID 107539893
3-(2-bromo-3,4-difluorophenyl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 107539888
3-(2-bromo-5-fluorophenyl)-N-ethyl-1,2,4-thiadiazol-5-amine
CID 107924739
N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 107539855
N-[[2-(2-bromo-3,4-difluorophenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine
CID 107540920
5-bromo-2-(2-bromo-3,4-difluorophenyl)pyrimidin-4-amine
CID 107539770
3-(2-bromo-4-methylphenyl)-N-tert-butyl-1,2,4-thiadiazol-5-amine
CID 114015527
3-(2-bromophenyl)-N-ethyl-1,2,4-thiadiazol-5-amine
CID 65268631
2-(2-bromo-3,4-difluorophenyl)pyrimidine-4-carbaldehyde
CID 107540895

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3,4-difluorophenyl)-N-methyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(2-bromo-3,4-difluorophenyl)-N-methyl-1,2,4-thiadiazol-5-amine (CID 107541096) is 3-(2-bromo-3,4-difluorophenyl)-N-methyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(2-bromo-3,4-difluorophenyl)-N-methyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(2-bromo-3,4-difluorophenyl)-N-methyl-1,2,4-thiadiazol-5-amine is CNc1nc(-c2ccc(F)c(F)c2Br)ns1.
What is the InChIKey of 3-(2-bromo-3,4-difluorophenyl)-N-methyl-1,2,4-thiadiazol-5-amine?
The InChIKey is XXXCJLKURDLMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2N3S/c1-13-9-14-8(15-16-9)4-2-3-5(11)7(12)6(4)10/h2-3H,1H3,(H,13,14,15).
What are the key properties of 3-(2-bromo-3,4-difluorophenyl)-N-methyl-1,2,4-thiadiazol-5-amine?
3-(2-bromo-3,4-difluorophenyl)-N-methyl-1,2,4-thiadiazol-5-amine has a molecular weight of 306.14 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3,4-difluorophenyl)-N-methyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107541096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).