(3-bromo-4-pyrrolidin-1-ylphenyl)-piperidin-1-ylmethanethione

C16H21BrN2S — CID 2973935

IUPAC(3-bromo-4-pyrrolidin-1-ylphenyl)-piperidin-1-ylmethanethione
SMILESS=C(c1ccc(N2CCCC2)c(Br)c1)N1CCCCC1
InChIInChI=1S/C16H21BrN2S/c17-14-12-13(16(20)19-10-2-1-3-11-19)6-7-15(14)18-8-4-5-9-18/h6-7,12H,1-5,8-11H2
InChIKeyZAMFOCXCKLBLNZ-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.21
Rot. Bonds2

About (3-bromo-4-pyrrolidin-1-ylphenyl)-piperidin-1-ylmethanethione

(3-bromo-4-pyrrolidin-1-ylphenyl)-piperidin-1-ylmethanethione (PubChem CID 2973935) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is (3-bromo-4-pyrrolidin-1-ylphenyl)-piperidin-1-ylmethanethione.

Molecular Properties

Compound Name(3-bromo-4-pyrrolidin-1-ylphenyl)-piperidin-1-ylmethanethione
PubChem CID2973935
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name(3-bromo-4-pyrrolidin-1-ylphenyl)-piperidin-1-ylmethanethione
SMILESS=C(c1ccc(N2CCCC2)c(Br)c1)N1CCCCC1
InChIInChI=1S/C16H21BrN2S/c17-14-12-13(16(20)19-10-2-1-3-11-19)6-7-15(14)18-8-4-5-9-18/h6-7,12H,1-5,8-11H2
InChIKeyZAMFOCXCKLBLNZ-UHFFFAOYSA-N
XLogP4.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.21
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-pyrrolidin-1-ylphenyl)-piperidin-1-ylmethanethione?
The IUPAC name of (3-bromo-4-pyrrolidin-1-ylphenyl)-piperidin-1-ylmethanethione (CID 2973935) is (3-bromo-4-pyrrolidin-1-ylphenyl)-piperidin-1-ylmethanethione.
What is the SMILES notation for (3-bromo-4-pyrrolidin-1-ylphenyl)-piperidin-1-ylmethanethione?
The canonical SMILES for (3-bromo-4-pyrrolidin-1-ylphenyl)-piperidin-1-ylmethanethione is S=C(c1ccc(N2CCCC2)c(Br)c1)N1CCCCC1.
What is the InChIKey of (3-bromo-4-pyrrolidin-1-ylphenyl)-piperidin-1-ylmethanethione?
The InChIKey is ZAMFOCXCKLBLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c17-14-12-13(16(20)19-10-2-1-3-11-19)6-7-15(14)18-8-4-5-9-18/h6-7,12H,1-5,8-11H2.
What are the key properties of (3-bromo-4-pyrrolidin-1-ylphenyl)-piperidin-1-ylmethanethione?
(3-bromo-4-pyrrolidin-1-ylphenyl)-piperidin-1-ylmethanethione has a molecular weight of 353.33 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-pyrrolidin-1-ylphenyl)-piperidin-1-ylmethanethione is sourced from PubChem (CID 2973935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).