4-bromo-2-chloro-N-methylsulfanylaniline

C7H7BrClNS — CID 143994558

IUPAC4-bromo-2-chloro-N-methylsulfanylaniline
SMILESCSNc1ccc(Br)cc1Cl
InChIInChI=1S/C7H7BrClNS/c1-11-10-7-3-2-5(8)4-6(7)9/h2-4,10H,1H3
InChIKeyVTAHMWNTXZBKHZ-UHFFFAOYSA-N
MW252.56 g/mol
LogP3.79
Rot. Bonds2

About 4-bromo-2-chloro-N-methylsulfanylaniline

4-bromo-2-chloro-N-methylsulfanylaniline (PubChem CID 143994558) has the molecular formula C7H7BrClNS and a molecular weight of 252.56 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-methylsulfanylaniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-methylsulfanylaniline
PubChem CID143994558
Molecular FormulaC7H7BrClNS
Molecular Weight252.56 g/mol
Exact Mass250.92
IUPAC Name4-bromo-2-chloro-N-methylsulfanylaniline
SMILESCSNc1ccc(Br)cc1Cl
InChIInChI=1S/C7H7BrClNS/c1-11-10-7-3-2-5(8)4-6(7)9/h2-4,10H,1H3
InChIKeyVTAHMWNTXZBKHZ-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(4-bromo-2-chlorophenyl)-3-methylurea
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4-N-(4-bromo-2-chlorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
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2-(4-bromo-2-chloroanilino)ethanol
CID 43168185
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CID 60759349

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-methylsulfanylaniline?
The IUPAC name of 4-bromo-2-chloro-N-methylsulfanylaniline (CID 143994558) is 4-bromo-2-chloro-N-methylsulfanylaniline.
What is the SMILES notation for 4-bromo-2-chloro-N-methylsulfanylaniline?
The canonical SMILES for 4-bromo-2-chloro-N-methylsulfanylaniline is CSNc1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-methylsulfanylaniline?
The InChIKey is VTAHMWNTXZBKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrClNS/c1-11-10-7-3-2-5(8)4-6(7)9/h2-4,10H,1H3.
What are the key properties of 4-bromo-2-chloro-N-methylsulfanylaniline?
4-bromo-2-chloro-N-methylsulfanylaniline has a molecular weight of 252.56 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-methylsulfanylaniline is sourced from PubChem (CID 143994558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).