4-[(3,5-dibromophenyl)methylsulfanyl]aniline

C13H11Br2NS — CID 54586603

IUPAC4-[(3,5-dibromophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C13H11Br2NS/c14-10-5-9(6-11(15)7-10)8-17-13-3-1-12(16)2-4-13/h1-7H,8,16H2
InChIKeyUKXPYZPBUUSMAQ-UHFFFAOYSA-N
MW373.11 g/mol
LogP5.09
Rot. Bonds3

About 4-[(3,5-dibromophenyl)methylsulfanyl]aniline

4-[(3,5-dibromophenyl)methylsulfanyl]aniline (PubChem CID 54586603) has the molecular formula C13H11Br2NS and a molecular weight of 373.11 g/mol. Its IUPAC name is 4-[(3,5-dibromophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[(3,5-dibromophenyl)methylsulfanyl]aniline
PubChem CID54586603
Molecular FormulaC13H11Br2NS
Molecular Weight373.11 g/mol
Exact Mass370.90
IUPAC Name4-[(3,5-dibromophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C13H11Br2NS/c14-10-5-9(6-11(15)7-10)8-17-13-3-1-12(16)2-4-13/h1-7H,8,16H2
InChIKeyUKXPYZPBUUSMAQ-UHFFFAOYSA-N
XLogP5.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.11
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Benzylsulfanyl)aniline
CID 5084145
1-(Diaminomethylidene)-2-[3-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride
CID 54580738
1-[2-[(3,5-Dibromophenyl)methylsulfanyl]phenyl]guanidine
CID 54580737
1-[4-[(3,5-Dibromophenyl)methylsulfanyl]phenyl]guanidine
CID 54581740
1-[3-[(3,5-Dibromophenyl)methylsulfanyl]phenyl]guanidine
CID 54584670
2-[(3,5-Dibromophenyl)methylsulfanyl]aniline
CID 54585605
1-(Diaminomethylidene)-2-[4-[(3,5-dibromophenyl)methylsulfanyl]phenyl]guanidine;hydrochloride
CID 54586601
4-(2'-Phenyl-ethylthio)-aniline
CID 15717143
2-[(1R)-1-(4-bromophenyl)prop-2-enyl]sulfanylaniline
CID 102460537
4-[(4-Bromophenyl)sulfanyl]aniline
CID 1486238
2-[(2-Bromo-5-fluorophenyl)methylsulfanyl]aniline
CID 10946882
4-(4-Bromophenyl)sulfanyl-2-(trifluoromethyl)aniline
CID 21434128

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dibromophenyl)methylsulfanyl]aniline?
The IUPAC name of 4-[(3,5-dibromophenyl)methylsulfanyl]aniline (CID 54586603) is 4-[(3,5-dibromophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-[(3,5-dibromophenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-[(3,5-dibromophenyl)methylsulfanyl]aniline is Nc1ccc(SCc2cc(Br)cc(Br)c2)cc1.
What is the InChIKey of 4-[(3,5-dibromophenyl)methylsulfanyl]aniline?
The InChIKey is UKXPYZPBUUSMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NS/c14-10-5-9(6-11(15)7-10)8-17-13-3-1-12(16)2-4-13/h1-7H,8,16H2.
What are the key properties of 4-[(3,5-dibromophenyl)methylsulfanyl]aniline?
4-[(3,5-dibromophenyl)methylsulfanyl]aniline has a molecular weight of 373.11 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dibromophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 54586603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).