2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide

C14H19BrN2S — CID 114882512

IUPAC2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCC(C)C1CCCN1c1cccc(Br)c1C(N)=S
InChIInChI=1S/C14H19BrN2S/c1-9(2)11-7-4-8-17(11)12-6-3-5-10(15)13(12)14(16)18/h3,5-6,9,11H,4,7-8H2,1-2H3,(H2,16,18)
InChIKeyKCXVRZASUXJLSH-UHFFFAOYSA-N
MW327.29 g/mol
LogP3.71
Rot. Bonds3

About 2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide

2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 114882512) has the molecular formula C14H19BrN2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
PubChem CID114882512
Molecular FormulaC14H19BrN2S
Molecular Weight327.29 g/mol
Exact Mass326.05
IUPAC Name2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCC(C)C1CCCN1c1cccc(Br)c1C(N)=S
InChIInChI=1S/C14H19BrN2S/c1-9(2)11-7-4-8-17(11)12-6-3-5-10(15)13(12)14(16)18/h3,5-6,9,11H,4,7-8H2,1-2H3,(H2,16,18)
InChIKeyKCXVRZASUXJLSH-UHFFFAOYSA-N
XLogP3.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
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 2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide (CID 114882512) is 2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide is CC(C)C1CCCN1c1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is KCXVRZASUXJLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2S/c1-9(2)11-7-4-8-17(11)12-6-3-5-10(15)13(12)14(16)18/h3,5-6,9,11H,4,7-8H2,1-2H3,(H2,16,18).
What are the key properties of 2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide?
2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 327.29 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114882512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).