4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline

C11H12BrN3OS — CID 54864304

IUPAC4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline
SMILESCOc1cc(Br)cc(C)c1NCc1csnn1
InChIInChI=1S/C11H12BrN3OS/c1-7-3-8(12)4-10(16-2)11(7)13-5-9-6-17-15-14-9/h3-4,6,13H,5H2,1-2H3
InChIKeyRXZHNECBWWDXGU-UHFFFAOYSA-N
MW314.21 g/mol
LogP3.23
Rot. Bonds4

About 4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline

4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline (PubChem CID 54864304) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline
PubChem CID54864304
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline
SMILESCOc1cc(Br)cc(C)c1NCc1csnn1
InChIInChI=1S/C11H12BrN3OS/c1-7-3-8(12)4-10(16-2)11(7)13-5-9-6-17-15-14-9/h3-4,6,13H,5H2,1-2H3
InChIKeyRXZHNECBWWDXGU-UHFFFAOYSA-N
XLogP3.23
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline?
The IUPAC name of 4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline (CID 54864304) is 4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline?
The canonical SMILES for 4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline is COc1cc(Br)cc(C)c1NCc1csnn1.
What is the InChIKey of 4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline?
The InChIKey is RXZHNECBWWDXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-7-3-8(12)4-10(16-2)11(7)13-5-9-6-17-15-14-9/h3-4,6,13H,5H2,1-2H3.
What are the key properties of 4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline?
4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline has a molecular weight of 314.21 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline is sourced from PubChem (CID 54864304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).