4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline

C13H10Br2ClNS — CID 113471038

IUPAC4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1ccc(Br)cc1Cl
InChIInChI=1S/C13H10Br2ClNS/c14-9-2-1-8(11(16)5-9)7-18-13-6-10(15)3-4-12(13)17/h1-6H,7,17H2
InChIKeyKBYQYJFSJZTPIV-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.74
Rot. Bonds3

About 4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline

4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline (PubChem CID 113471038) has the molecular formula C13H10Br2ClNS and a molecular weight of 407.56 g/mol. Its IUPAC name is 4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
PubChem CID113471038
Molecular FormulaC13H10Br2ClNS
Molecular Weight407.56 g/mol
Exact Mass404.86
IUPAC Name4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1ccc(Br)cc1Cl
InChIInChI=1S/C13H10Br2ClNS/c14-9-2-1-8(11(16)5-9)7-18-13-6-10(15)3-4-12(13)17/h1-6H,7,17H2
InChIKeyKBYQYJFSJZTPIV-UHFFFAOYSA-N
XLogP5.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 79533944
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765914
2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461031
4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79533457
4-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 79524669
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-4-chloroaniline
CID 114381720
3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79533537
4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 79524687
4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline
CID 103054991
2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid
CID 113470923
2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 115598150

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline (CID 113471038) is 4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline is Nc1ccc(Br)cc1SCc1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline?
The InChIKey is KBYQYJFSJZTPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2ClNS/c14-9-2-1-8(11(16)5-9)7-18-13-6-10(15)3-4-12(13)17/h1-6H,7,17H2.
What are the key properties of 4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline?
4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline has a molecular weight of 407.56 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 113471038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).