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

C13H17BrN2S — CID 800492

IUPAC[3-bromo-4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanethione
SMILESCN(C)c1ccc(C(=S)N2CCCC2)cc1Br
InChIInChI=1S/C13H17BrN2S/c1-15(2)12-6-5-10(9-11(12)14)13(17)16-7-3-4-8-16/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyYZIPXZYSFBVAGB-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.29
Rot. Bonds2

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

[3-bromo-4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanethione (PubChem CID 800492) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is [3-bromo-4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name[3-bromo-4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanethione
PubChem CID800492
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name[3-bromo-4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanethione
SMILESCN(C)c1ccc(C(=S)N2CCCC2)cc1Br
InChIInChI=1S/C13H17BrN2S/c1-15(2)12-6-5-10(9-11(12)14)13(17)16-7-3-4-8-16/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyYZIPXZYSFBVAGB-UHFFFAOYSA-N
XLogP3.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.29
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]-pyrrolidin-1-ylmethanethione?
The IUPAC name of [3-bromo-4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanethione (CID 800492) is [3-bromo-4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for [3-bromo-4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanethione?
The canonical SMILES for [3-bromo-4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanethione is CN(C)c1ccc(C(=S)N2CCCC2)cc1Br.
What is the InChIKey of [3-bromo-4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanethione?
The InChIKey is YZIPXZYSFBVAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-15(2)12-6-5-10(9-11(12)14)13(17)16-7-3-4-8-16/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of [3-bromo-4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanethione?
[3-bromo-4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethanethione has a molecular weight of 313.26 g/mol, XLogP of 3.29, 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]-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 800492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).