N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline

C12H11BrClNS2 — CID 102830221

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2cc(Br)c(Cl)s2)cc1
InChIInChI=1S/C12H11BrClNS2/c1-16-9-4-2-8(3-5-9)15-7-10-6-11(13)12(14)17-10/h2-6,15H,7H2,1H3
InChIKeyOOEDWNYBZZLEBZ-UHFFFAOYSA-N
MW348.72 g/mol
LogP5.50
Rot. Bonds4

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline (PubChem CID 102830221) has the molecular formula C12H11BrClNS2 and a molecular weight of 348.72 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline
PubChem CID102830221
Molecular FormulaC12H11BrClNS2
Molecular Weight348.72 g/mol
Exact Mass346.92
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2cc(Br)c(Cl)s2)cc1
InChIInChI=1S/C12H11BrClNS2/c1-16-9-4-2-8(3-5-9)15-7-10-6-11(13)12(14)17-10/h2-6,15H,7H2,1H3
InChIKeyOOEDWNYBZZLEBZ-UHFFFAOYSA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.72
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]aniline
CID 102829948
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline
CID 102832866
4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline
CID 102836173
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline
CID 102830042
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline
CID 107572582
6-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]naphthalen-2-amine
CID 102836645
2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide
CID 102833022
N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline
CID 114076365
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]quinoxalin-6-amine
CID 102834356
propyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate
CID 102831512
5-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-fluorobenzamide
CID 102832679
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline
CID 114262713

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline (CID 102830221) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline is CSc1ccc(NCc2cc(Br)c(Cl)s2)cc1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline?
The InChIKey is OOEDWNYBZZLEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNS2/c1-16-9-4-2-8(3-5-9)15-7-10-6-11(13)12(14)17-10/h2-6,15H,7H2,1H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline has a molecular weight of 348.72 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline is sourced from PubChem (CID 102830221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).