3-(4-bromoanilino)sulfanyl-N-methylaniline

C13H13BrN2S — CID 156859787

IUPAC3-(4-bromoanilino)sulfanyl-N-methylaniline
SMILESCNc1cccc(SNc2ccc(Br)cc2)c1
InChIInChI=1S/C13H13BrN2S/c1-15-12-3-2-4-13(9-12)17-16-11-7-5-10(14)6-8-11/h2-9,15-16H,1H3
InChIKeyYMWPQPXMEFYSQZ-UHFFFAOYSA-N
MW309.23 g/mol
LogP4.61
Rot. Bonds4

About 3-(4-bromoanilino)sulfanyl-N-methylaniline

3-(4-bromoanilino)sulfanyl-N-methylaniline (PubChem CID 156859787) has the molecular formula C13H13BrN2S and a molecular weight of 309.23 g/mol. Its IUPAC name is 3-(4-bromoanilino)sulfanyl-N-methylaniline.

Molecular Properties

Compound Name3-(4-bromoanilino)sulfanyl-N-methylaniline
PubChem CID156859787
Molecular FormulaC13H13BrN2S
Molecular Weight309.23 g/mol
Exact Mass308.00
IUPAC Name3-(4-bromoanilino)sulfanyl-N-methylaniline
SMILESCNc1cccc(SNc2ccc(Br)cc2)c1
InChIInChI=1S/C13H13BrN2S/c1-15-12-3-2-4-13(9-12)17-16-11-7-5-10(14)6-8-11/h2-9,15-16H,1H3
InChIKeyYMWPQPXMEFYSQZ-UHFFFAOYSA-N
XLogP4.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-bromoanilino)sulfanylphenyl]formamide;1,4-xylene
CID 170977109
N-methyl-3-(4-methylanilino)sulfanylaniline;2,2,2-trifluoro-N'-[(E)-3-oxoprop-1-enyl]ethanimidamide
CID 156859899
N-methyl-3-(3-methylphenyl)sulfanylaniline
CID 117033152
3-(3-chlorophenyl)sulfanyl-N-methylaniline
CID 117033156
3-[[(4-bromophenyl)methyl-methylamino]methyl]-N-methylaniline
CID 115212240
N-methyl-3-thiophen-2-ylsulfanylaniline
CID 117033150
(4-bromoanilino) thiohypochlorite
CID 10537931
4-N-(4-bromophenyl)-1-N,4-N-dimethylbenzene-1,4-diamine
CID 117029083
3-[ethyl(propyl)amino]sulfanyl-N-methylaniline
CID 177198339
(Z)-3-(3-anilinosulfanylphenyl)-N,2-dihydroxyprop-2-enamide
CID 145360332
3-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-N-methylaniline
CID 115212306
N-[3-[(4-bromophenyl)carbamoylamino]phenyl]acetamide
CID 6468047

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromoanilino)sulfanyl-N-methylaniline?
The IUPAC name of 3-(4-bromoanilino)sulfanyl-N-methylaniline (CID 156859787) is 3-(4-bromoanilino)sulfanyl-N-methylaniline.
What is the SMILES notation for 3-(4-bromoanilino)sulfanyl-N-methylaniline?
The canonical SMILES for 3-(4-bromoanilino)sulfanyl-N-methylaniline is CNc1cccc(SNc2ccc(Br)cc2)c1.
What is the InChIKey of 3-(4-bromoanilino)sulfanyl-N-methylaniline?
The InChIKey is YMWPQPXMEFYSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2S/c1-15-12-3-2-4-13(9-12)17-16-11-7-5-10(14)6-8-11/h2-9,15-16H,1H3.
What are the key properties of 3-(4-bromoanilino)sulfanyl-N-methylaniline?
3-(4-bromoanilino)sulfanyl-N-methylaniline has a molecular weight of 309.23 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromoanilino)sulfanyl-N-methylaniline is sourced from PubChem (CID 156859787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).