1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine

C15H15BrN2O2S — CID 11014034

IUPAC1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccccc1Sc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O2S/c1-17(2)10-11-5-3-4-6-14(11)21-15-8-7-12(16)9-13(15)18(19)20/h3-9H,10H2,1-2H3
InChIKeyIVCWYVLMYGLFRD-UHFFFAOYSA-N
MW367.27 g/mol
LogP4.57
Rot. Bonds5

About 1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine

1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine (PubChem CID 11014034) has the molecular formula C15H15BrN2O2S and a molecular weight of 367.27 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
PubChem CID11014034
Molecular FormulaC15H15BrN2O2S
Molecular Weight367.27 g/mol
Exact Mass366.00
IUPAC Name1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccccc1Sc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O2S/c1-17(2)10-11-5-3-4-6-14(11)21-15-8-7-12(16)9-13(15)18(19)20/h3-9H,10H2,1-2H3
InChIKeyIVCWYVLMYGLFRD-UHFFFAOYSA-N
XLogP4.57
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 146169783
CID 58036134
CID 58036134
3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol
CID 24750081
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025
2-(5-bromo-2-nitrophenyl)sulfanylphenol
CID 65343073
4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene
CID 107754014
4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile
CID 10684609
1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine
CID 114381152
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
CID 63813423
1-(2-bromo-6-nitrophenyl)-N,N-dimethylmethanamine
CID 165469208
1-(2-hydrazinyl-3-nitrophenyl)-N,N-dimethylmethanamine
CID 107353006

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine (CID 11014034) is 1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine is CN(C)Cc1ccccc1Sc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The InChIKey is IVCWYVLMYGLFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2S/c1-17(2)10-11-5-3-4-6-14(11)21-15-8-7-12(16)9-13(15)18(19)20/h3-9H,10H2,1-2H3.
What are the key properties of 1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine has a molecular weight of 367.27 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 11014034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).