(2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone

C14H19BrN2OS — CID 107031635

IUPAC(2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCCN(C(=O)c2cc(S)ccc2Br)C1
InChIInChI=1S/C14H19BrN2OS/c1-16(2)10-4-3-7-17(9-10)14(18)12-8-11(19)5-6-13(12)15/h5-6,8,10,19H,3-4,7,9H2,1-2H3
InChIKeyWVYDGYFODLXODU-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.90
Rot. Bonds2

About (2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone

(2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone (PubChem CID 107031635) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is (2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
PubChem CID107031635
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name(2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCCN(C(=O)c2cc(S)ccc2Br)C1
InChIInChI=1S/C14H19BrN2OS/c1-16(2)10-4-3-7-17(9-10)14(18)12-8-11(19)5-6-13(12)15/h5-6,8,10,19H,3-4,7,9H2,1-2H3
InChIKeyWVYDGYFODLXODU-UHFFFAOYSA-N
XLogP2.90
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-5-iodophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 103997408
(3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone
CID 107023960
(4-bromo-2-hydroxyphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63616283
(2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 107029385
(5-chloro-2-hydroxyphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63090575
[3-(dimethylamino)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 103863767
[3-(dimethylamino)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 63091098
(5-amino-2,4-dimethylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 102705708
[3-(dimethylamino)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 79523643
(2,3-dihydroxyphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 114344485
(2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 107022638
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromo-5-sulfanylphenyl)methanone
CID 107036666

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone (CID 107031635) is (2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone is CN(C)C1CCCN(C(=O)c2cc(S)ccc2Br)C1.
What is the InChIKey of (2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone?
The InChIKey is WVYDGYFODLXODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-16(2)10-4-3-7-17(9-10)14(18)12-8-11(19)5-6-13(12)15/h5-6,8,10,19H,3-4,7,9H2,1-2H3.
What are the key properties of (2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone?
(2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone has a molecular weight of 343.29 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 107031635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).