2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline

C12H11Br2NS — CID 43683008

IUPAC2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(CNc2ccc(Br)cc2Br)s1
InChIInChI=1S/C12H11Br2NS/c1-8-2-4-10(16-8)7-15-12-5-3-9(13)6-11(12)14/h2-6,15H,7H2,1H3
InChIKeyWYVOMMYQZXZVTA-UHFFFAOYSA-N
MW361.10 g/mol
LogP5.19
Rot. Bonds3

About 2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline

2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline (PubChem CID 43683008) has the molecular formula C12H11Br2NS and a molecular weight of 361.10 g/mol. Its IUPAC name is 2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline
PubChem CID43683008
Molecular FormulaC12H11Br2NS
Molecular Weight361.10 g/mol
Exact Mass358.90
IUPAC Name2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(CNc2ccc(Br)cc2Br)s1
InChIInChI=1S/C12H11Br2NS/c1-8-2-4-10(16-8)7-15-12-5-3-9(13)6-11(12)14/h2-6,15H,7H2,1H3
InChIKeyWYVOMMYQZXZVTA-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.10
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 43347207
3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide
CID 43745616
6-bromo-N-[(5-methylthiophen-2-yl)methyl]naphthalen-2-amine
CID 81259786
3-bromo-N-[(5-methylthiophen-2-yl)methyl]pyridin-4-amine
CID 104776991
2,4-dimethyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 28536769
6-bromo-2-methyl-N-[(5-methylthiophen-2-yl)methyl]pyridin-3-amine
CID 104600033
2,5-dibromo-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 47319256
2,4-dibromo-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759054
6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 79528435
4-bromo-2-ethyl-N-[(5-ethylthiophen-2-yl)methyl]aniline
CID 81292299
2-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 28619767
2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 114882304

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline?
The IUPAC name of 2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline (CID 43683008) is 2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline is Cc1ccc(CNc2ccc(Br)cc2Br)s1.
What is the InChIKey of 2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline?
The InChIKey is WYVOMMYQZXZVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NS/c1-8-2-4-10(16-8)7-15-12-5-3-9(13)6-11(12)14/h2-6,15H,7H2,1H3.
What are the key properties of 2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline?
2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline has a molecular weight of 361.10 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 43683008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).