[3-bromo-4-(dimethylamino)phenyl]-piperidin-1-ylmethanethione

C14H19BrN2S — CID 952051

IUPAC[3-bromo-4-(dimethylamino)phenyl]-piperidin-1-ylmethanethione
SMILESCN(C)c1ccc(C(=S)N2CCCCC2)cc1Br
InChIInChI=1S/C14H19BrN2S/c1-16(2)13-7-6-11(10-12(13)15)14(18)17-8-4-3-5-9-17/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyIFSOGJDSAMELNI-UHFFFAOYSA-N
MW327.29 g/mol
LogP3.68
Rot. Bonds2

About [3-bromo-4-(dimethylamino)phenyl]-piperidin-1-ylmethanethione

[3-bromo-4-(dimethylamino)phenyl]-piperidin-1-ylmethanethione (PubChem CID 952051) has the molecular formula C14H19BrN2S and a molecular weight of 327.29 g/mol. Its IUPAC name is [3-bromo-4-(dimethylamino)phenyl]-piperidin-1-ylmethanethione.

Molecular Properties

Compound Name[3-bromo-4-(dimethylamino)phenyl]-piperidin-1-ylmethanethione
PubChem CID952051
Molecular FormulaC14H19BrN2S
Molecular Weight327.29 g/mol
Exact Mass326.05
IUPAC Name[3-bromo-4-(dimethylamino)phenyl]-piperidin-1-ylmethanethione
SMILESCN(C)c1ccc(C(=S)N2CCCCC2)cc1Br
InChIInChI=1S/C14H19BrN2S/c1-16(2)13-7-6-11(10-12(13)15)14(18)17-8-4-3-5-9-17/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyIFSOGJDSAMELNI-UHFFFAOYSA-N
XLogP3.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(dimethylamino)phenyl]-piperidin-1-ylmethanethione?
The IUPAC name of [3-bromo-4-(dimethylamino)phenyl]-piperidin-1-ylmethanethione (CID 952051) is [3-bromo-4-(dimethylamino)phenyl]-piperidin-1-ylmethanethione.
What is the SMILES notation for [3-bromo-4-(dimethylamino)phenyl]-piperidin-1-ylmethanethione?
The canonical SMILES for [3-bromo-4-(dimethylamino)phenyl]-piperidin-1-ylmethanethione is CN(C)c1ccc(C(=S)N2CCCCC2)cc1Br.
What is the InChIKey of [3-bromo-4-(dimethylamino)phenyl]-piperidin-1-ylmethanethione?
The InChIKey is IFSOGJDSAMELNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2S/c1-16(2)13-7-6-11(10-12(13)15)14(18)17-8-4-3-5-9-17/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of [3-bromo-4-(dimethylamino)phenyl]-piperidin-1-ylmethanethione?
[3-bromo-4-(dimethylamino)phenyl]-piperidin-1-ylmethanethione has a molecular weight of 327.29 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(dimethylamino)phenyl]-piperidin-1-ylmethanethione is sourced from PubChem (CID 952051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).