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

C12H14BrNOS — CID 800067

IUPAC(3-bromo-4-methoxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESCOc1ccc(C(=S)N2CCCC2)cc1Br
InChIInChI=1S/C12H14BrNOS/c1-15-11-5-4-9(8-10(11)13)12(16)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyYZOMTOZDNNTJHU-UHFFFAOYSA-N
MW300.22 g/mol
LogP3.23
Rot. Bonds2

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

(3-bromo-4-methoxyphenyl)-pyrrolidin-1-ylmethanethione (PubChem CID 800067) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-pyrrolidin-1-ylmethanethione
PubChem CID800067
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name(3-bromo-4-methoxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESCOc1ccc(C(=S)N2CCCC2)cc1Br
InChIInChI=1S/C12H14BrNOS/c1-15-11-5-4-9(8-10(11)13)12(16)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyYZOMTOZDNNTJHU-UHFFFAOYSA-N
XLogP3.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.23
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-methoxyphenyl)-pyrrolidin-1-ylmethanethione?
The IUPAC name of (3-bromo-4-methoxyphenyl)-pyrrolidin-1-ylmethanethione (CID 800067) is (3-bromo-4-methoxyphenyl)-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-pyrrolidin-1-ylmethanethione?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-pyrrolidin-1-ylmethanethione is COc1ccc(C(=S)N2CCCC2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-pyrrolidin-1-ylmethanethione?
The InChIKey is YZOMTOZDNNTJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c1-15-11-5-4-9(8-10(11)13)12(16)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-pyrrolidin-1-ylmethanethione?
(3-bromo-4-methoxyphenyl)-pyrrolidin-1-ylmethanethione has a molecular weight of 300.22 g/mol, XLogP of 3.23, 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)-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 800067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).