3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline

C11H9Br2NS2 — CID 82841831

IUPAC3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2csc(Br)c2)c(Br)c1
InChIInChI=1S/C11H9Br2NS2/c12-9-4-8(14)1-2-10(9)15-5-7-3-11(13)16-6-7/h1-4,6H,5,14H2
InChIKeyHOEPTULPBDIERC-UHFFFAOYSA-N
MW379.14 g/mol
LogP5.15
Rot. Bonds3

About 3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline

3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline (PubChem CID 82841831) has the molecular formula C11H9Br2NS2 and a molecular weight of 379.14 g/mol. Its IUPAC name is 3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline
PubChem CID82841831
Molecular FormulaC11H9Br2NS2
Molecular Weight379.14 g/mol
Exact Mass376.85
IUPAC Name3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2csc(Br)c2)c(Br)c1
InChIInChI=1S/C11H9Br2NS2/c12-9-4-8(14)1-2-10(9)15-5-7-3-11(13)16-6-7/h1-4,6H,5,14H2
InChIKeyHOEPTULPBDIERC-UHFFFAOYSA-N
XLogP5.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.14
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline
CID 82840747
3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline
CID 82840673
3-bromo-4-(2-fluoroethylsulfanyl)aniline
CID 82841634
2-[(5-bromothiophen-3-yl)methylsulfanyl]-4-ethoxyaniline
CID 79526574
3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 82841653
3-bromo-4-(2-methylbutylsulfanyl)aniline
CID 82841459
3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 82841027
2-bromo-4-(methylsulfanylmethyl)thiophene
CID 130987828
3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 82840739
3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 82838568
4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765952
4-(1-adamantylmethylsulfanyl)-3-bromoaniline
CID 82838899

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline (CID 82841831) is 3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline is Nc1ccc(SCc2csc(Br)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline?
The InChIKey is HOEPTULPBDIERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2NS2/c12-9-4-8(14)1-2-10(9)15-5-7-3-11(13)16-6-7/h1-4,6H,5,14H2.
What are the key properties of 3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline?
3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline has a molecular weight of 379.14 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 82841831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).