5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine

C15H19BrN4OS — CID 174142636

IUPAC5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine
SMILESCN(C)CCCOc1ncc(Br)cc1NSc1cccnc1
InChIInChI=1S/C15H19BrN4OS/c1-20(2)7-4-8-21-15-14(9-12(16)10-18-15)19-22-13-5-3-6-17-11-13/h3,5-6,9-11,19H,4,7-8H2,1-2H3
InChIKeyWQTQXLZROKYLDQ-UHFFFAOYSA-N
MW383.32 g/mol
LogP3.69
Rot. Bonds8

About 5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine

5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine (PubChem CID 174142636) has the molecular formula C15H19BrN4OS and a molecular weight of 383.32 g/mol. Its IUPAC name is 5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine.

Molecular Properties

Compound Name5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine
PubChem CID174142636
Molecular FormulaC15H19BrN4OS
Molecular Weight383.32 g/mol
Exact Mass382.05
IUPAC Name5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine
SMILESCN(C)CCCOc1ncc(Br)cc1NSc1cccnc1
InChIInChI=1S/C15H19BrN4OS/c1-20(2)7-4-8-21-15-14(9-12(16)10-18-15)19-22-13-5-3-6-17-11-13/h3,5-6,9-11,19H,4,7-8H2,1-2H3
InChIKeyWQTQXLZROKYLDQ-UHFFFAOYSA-N
XLogP3.69
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide
CID 146212638
3-[[5-bromo-3-(1-phenylethoxy)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
CID 146212259
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide
CID 146211765
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen
CID 167553451
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 146211803
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide
CID 167561111
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide
CID 165373949
5-bromo-2-N-[3-(dimethylamino)propyl]-2-N-methyl-3-N-methylsulfanylpyridine-2,3-diamine
CID 174142646
3-[(3-bromo-5-chloro-2-pyridinyl)oxy]-N,N-dimethylpropan-1-amine
CID 114837675
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
3-bromo-8-[2-(dimethylamino)ethoxy]quinolin-5-amine
CID 106949847
3-[[3-(chloromethyl)-4-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
CID 81234059

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine?
The IUPAC name of 5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine (CID 174142636) is 5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine.
What is the SMILES notation for 5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine?
The canonical SMILES for 5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine is CN(C)CCCOc1ncc(Br)cc1NSc1cccnc1.
What is the InChIKey of 5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine?
The InChIKey is WQTQXLZROKYLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4OS/c1-20(2)7-4-8-21-15-14(9-12(16)10-18-15)19-22-13-5-3-6-17-11-13/h3,5-6,9-11,19H,4,7-8H2,1-2H3.
What are the key properties of 5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine?
5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine has a molecular weight of 383.32 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine is sourced from PubChem (CID 174142636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).