1-(2-bromo-4-chlorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine

C12H12BrClN2S — CID 103816329

IUPAC1-(2-bromo-4-chlorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
SMILESCc1cnc(CNCc2ccc(Cl)cc2Br)s1
InChIInChI=1S/C12H12BrClN2S/c1-8-5-16-12(17-8)7-15-6-9-2-3-10(14)4-11(9)13/h2-5,15H,6-7H2,1H3
InChIKeyISXULMHZWRWLJV-UHFFFAOYSA-N
MW331.67 g/mol
LogP4.16
Rot. Bonds4

About 1-(2-bromo-4-chlorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine

1-(2-bromo-4-chlorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine (PubChem CID 103816329) has the molecular formula C12H12BrClN2S and a molecular weight of 331.67 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
PubChem CID103816329
Molecular FormulaC12H12BrClN2S
Molecular Weight331.67 g/mol
Exact Mass329.96
IUPAC Name1-(2-bromo-4-chlorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
SMILESCc1cnc(CNCc2ccc(Cl)cc2Br)s1
InChIInChI=1S/C12H12BrClN2S/c1-8-5-16-12(17-8)7-15-6-9-2-3-10(14)4-11(9)13/h2-5,15H,6-7H2,1H3
InChIKeyISXULMHZWRWLJV-UHFFFAOYSA-N
XLogP4.16
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.67
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine (CID 103816329) is 1-(2-bromo-4-chlorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine is Cc1cnc(CNCc2ccc(Cl)cc2Br)s1.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The InChIKey is ISXULMHZWRWLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2S/c1-8-5-16-12(17-8)7-15-6-9-2-3-10(14)4-11(9)13/h2-5,15H,6-7H2,1H3.
What are the key properties of 1-(2-bromo-4-chlorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine?
1-(2-bromo-4-chlorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine has a molecular weight of 331.67 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine is sourced from PubChem (CID 103816329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).