N-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide

C11H12BrClN2S — CID 19653631

IUPACN-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1Cl)N1CCCC1
InChIInChI=1S/C11H12BrClN2S/c12-8-3-4-10(9(13)7-8)14-11(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2,(H,14,16)
InChIKeyMFGUVOAYGFDKQN-UHFFFAOYSA-N
MW319.66 g/mol
LogP3.90
Rot. Bonds1

About N-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide

N-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide (PubChem CID 19653631) has the molecular formula C11H12BrClN2S and a molecular weight of 319.66 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide
PubChem CID19653631
Molecular FormulaC11H12BrClN2S
Molecular Weight319.66 g/mol
Exact Mass317.96
IUPAC NameN-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1Cl)N1CCCC1
InChIInChI=1S/C11H12BrClN2S/c12-8-3-4-10(9(13)7-8)14-11(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2,(H,14,16)
InChIKeyMFGUVOAYGFDKQN-UHFFFAOYSA-N
XLogP3.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.66
LogP ≤ 53.90
H-Bond Donors ≤ 51
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 N-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide (CID 19653631) is N-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide is S=C(Nc1ccc(Br)cc1Cl)N1CCCC1.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide?
The InChIKey is MFGUVOAYGFDKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2S/c12-8-3-4-10(9(13)7-8)14-11(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2,(H,14,16).
What are the key properties of N-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide?
N-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide has a molecular weight of 319.66 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 19653631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).