(4-bromophenyl)-pyrrolidin-1-ylmethanethione

C11H12BrNS — CID 622907

IUPAC(4-bromophenyl)-pyrrolidin-1-ylmethanethione
SMILESS=C(c1ccc(Br)cc1)N1CCCC1
InChIInChI=1S/C11H12BrNS/c12-10-5-3-9(4-6-10)11(14)13-7-1-2-8-13/h3-6H,1-2,7-8H2
InChIKeyNHCXKWVIRCQOAW-UHFFFAOYSA-N
MW270.19 g/mol
LogP3.22
Rot. Bonds1

About (4-bromophenyl)-pyrrolidin-1-ylmethanethione

(4-bromophenyl)-pyrrolidin-1-ylmethanethione (PubChem CID 622907) has the molecular formula C11H12BrNS and a molecular weight of 270.19 g/mol. Its IUPAC name is (4-bromophenyl)-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name(4-bromophenyl)-pyrrolidin-1-ylmethanethione
PubChem CID622907
Molecular FormulaC11H12BrNS
Molecular Weight270.19 g/mol
Exact Mass268.99
IUPAC Name(4-bromophenyl)-pyrrolidin-1-ylmethanethione
SMILESS=C(c1ccc(Br)cc1)N1CCCC1
InChIInChI=1S/C11H12BrNS/c12-10-5-3-9(4-6-10)11(14)13-7-1-2-8-13/h3-6H,1-2,7-8H2
InChIKeyNHCXKWVIRCQOAW-UHFFFAOYSA-N
XLogP3.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4-bromophenyl)-pyrrolidin-1-ylmethanethione?
The IUPAC name of (4-bromophenyl)-pyrrolidin-1-ylmethanethione (CID 622907) is (4-bromophenyl)-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for (4-bromophenyl)-pyrrolidin-1-ylmethanethione?
The canonical SMILES for (4-bromophenyl)-pyrrolidin-1-ylmethanethione is S=C(c1ccc(Br)cc1)N1CCCC1.
What is the InChIKey of (4-bromophenyl)-pyrrolidin-1-ylmethanethione?
The InChIKey is NHCXKWVIRCQOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNS/c12-10-5-3-9(4-6-10)11(14)13-7-1-2-8-13/h3-6H,1-2,7-8H2.
What are the key properties of (4-bromophenyl)-pyrrolidin-1-ylmethanethione?
(4-bromophenyl)-pyrrolidin-1-ylmethanethione has a molecular weight of 270.19 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 622907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).