(3-bromo-4-methoxyphenyl)-piperidin-1-ylmethanethione

C13H16BrNOS — CID 976823

IUPAC(3-bromo-4-methoxyphenyl)-piperidin-1-ylmethanethione
SMILESCOc1ccc(C(=S)N2CCCCC2)cc1Br
InChIInChI=1S/C13H16BrNOS/c1-16-12-6-5-10(9-11(12)14)13(17)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyMMBWMPFAROWBRY-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.62
Rot. Bonds2

About (3-bromo-4-methoxyphenyl)-piperidin-1-ylmethanethione

(3-bromo-4-methoxyphenyl)-piperidin-1-ylmethanethione (PubChem CID 976823) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-piperidin-1-ylmethanethione.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-piperidin-1-ylmethanethione
PubChem CID976823
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name(3-bromo-4-methoxyphenyl)-piperidin-1-ylmethanethione
SMILESCOc1ccc(C(=S)N2CCCCC2)cc1Br
InChIInChI=1S/C13H16BrNOS/c1-16-12-6-5-10(9-11(12)14)13(17)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyMMBWMPFAROWBRY-UHFFFAOYSA-N
XLogP3.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5-Bromo-2-methoxybenzyl)thiomorpholine
CID 763011
1-(3-Bromo-4-methoxybenzyl)azepane
CID 764598
1-[(3-Bromo-4-methoxyphenyl)carbonothioyl]pyrrolidine
CID 800067
(4-Methoxyphenyl)-(4-methyl-1-piperazinyl)methanethione
CID 804311
1-(3-Bromo-4-methoxybenzyl)-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine
CID 2845226
3-(2,6-dibromo-4-((dimethylamino)methyl)phenoxy)-N,N-dimethylpropan-1-amine
CID 44407728
2-(3-Bromo-4-methoxybenzyl)-1,2,3,4-tetrahydroisoquinoline
CID 764789
(4-Ethylpiperazin-1-yl)(4-methoxyphenyl)methanethione
CID 706914
1-Azepanyl-(4-methoxyphenyl)methanethione
CID 841625
4-[(3-Bromo-4-methoxyphenyl)methyl]morpholine
CID 3142363
(3-Bromo-4-methoxyphenyl)-(4-methyl-1-piperazinyl)methanethione
CID 804731
1-(3-Bromo-4-methoxybenzenecarbothioyl)piperidine-4-carboxamide
CID 2451949

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-piperidin-1-ylmethanethione?
The IUPAC name of (3-bromo-4-methoxyphenyl)-piperidin-1-ylmethanethione (CID 976823) is (3-bromo-4-methoxyphenyl)-piperidin-1-ylmethanethione.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-piperidin-1-ylmethanethione?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-piperidin-1-ylmethanethione is COc1ccc(C(=S)N2CCCCC2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-piperidin-1-ylmethanethione?
The InChIKey is MMBWMPFAROWBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-16-12-6-5-10(9-11(12)14)13(17)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-piperidin-1-ylmethanethione?
(3-bromo-4-methoxyphenyl)-piperidin-1-ylmethanethione has a molecular weight of 314.25 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-piperidin-1-ylmethanethione is sourced from PubChem (CID 976823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).