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

C15H19BrN2OS — CID 2973124

IUPAC(3-bromo-4-pyrrolidin-1-ylphenyl)-morpholin-4-ylmethanethione
SMILESS=C(c1ccc(N2CCCC2)c(Br)c1)N1CCOCC1
InChIInChI=1S/C15H19BrN2OS/c16-13-11-12(15(20)18-7-9-19-10-8-18)3-4-14(13)17-5-1-2-6-17/h3-4,11H,1-2,5-10H2
InChIKeyVJVMZGXTRZIDGE-UHFFFAOYSA-N
MW355.30 g/mol
LogP3.06
Rot. Bonds2

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

(3-bromo-4-pyrrolidin-1-ylphenyl)-morpholin-4-ylmethanethione (PubChem CID 2973124) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is (3-bromo-4-pyrrolidin-1-ylphenyl)-morpholin-4-ylmethanethione.

Molecular Properties

Compound Name(3-bromo-4-pyrrolidin-1-ylphenyl)-morpholin-4-ylmethanethione
PubChem CID2973124
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC Name(3-bromo-4-pyrrolidin-1-ylphenyl)-morpholin-4-ylmethanethione
SMILESS=C(c1ccc(N2CCCC2)c(Br)c1)N1CCOCC1
InChIInChI=1S/C15H19BrN2OS/c16-13-11-12(15(20)18-7-9-19-10-8-18)3-4-14(13)17-5-1-2-6-17/h3-4,11H,1-2,5-10H2
InChIKeyVJVMZGXTRZIDGE-UHFFFAOYSA-N
XLogP3.06
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-morpholin-4-ylmethanethione?
The IUPAC name of (3-bromo-4-pyrrolidin-1-ylphenyl)-morpholin-4-ylmethanethione (CID 2973124) is (3-bromo-4-pyrrolidin-1-ylphenyl)-morpholin-4-ylmethanethione.
What is the SMILES notation for (3-bromo-4-pyrrolidin-1-ylphenyl)-morpholin-4-ylmethanethione?
The canonical SMILES for (3-bromo-4-pyrrolidin-1-ylphenyl)-morpholin-4-ylmethanethione is S=C(c1ccc(N2CCCC2)c(Br)c1)N1CCOCC1.
What is the InChIKey of (3-bromo-4-pyrrolidin-1-ylphenyl)-morpholin-4-ylmethanethione?
The InChIKey is VJVMZGXTRZIDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2OS/c16-13-11-12(15(20)18-7-9-19-10-8-18)3-4-14(13)17-5-1-2-6-17/h3-4,11H,1-2,5-10H2.
What are the key properties of (3-bromo-4-pyrrolidin-1-ylphenyl)-morpholin-4-ylmethanethione?
(3-bromo-4-pyrrolidin-1-ylphenyl)-morpholin-4-ylmethanethione has a molecular weight of 355.30 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-pyrrolidin-1-ylphenyl)-morpholin-4-ylmethanethione is sourced from PubChem (CID 2973124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).