3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide

C15H22BrN3S — CID 82805295

IUPAC3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
SMILESCCN(CC)C1CCN(c2ccc(C(N)=S)cc2Br)C1
InChIInChI=1S/C15H22BrN3S/c1-3-18(4-2)12-7-8-19(10-12)14-6-5-11(15(17)20)9-13(14)16/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,17,20)
InChIKeyQZFMJQMRRLSQTG-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.00
Rot. Bonds5

About 3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide

3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide (PubChem CID 82805295) has the molecular formula C15H22BrN3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
PubChem CID82805295
Molecular FormulaC15H22BrN3S
Molecular Weight356.33 g/mol
Exact Mass355.07
IUPAC Name3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
SMILESCCN(CC)C1CCN(c2ccc(C(N)=S)cc2Br)C1
InChIInChI=1S/C15H22BrN3S/c1-3-18(4-2)12-7-8-19(10-12)14-6-5-11(15(17)20)9-13(14)16/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,17,20)
InChIKeyQZFMJQMRRLSQTG-UHFFFAOYSA-N
XLogP3.00
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide (CID 82805295) is 3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide is CCN(CC)C1CCN(c2ccc(C(N)=S)cc2Br)C1.
What is the InChIKey of 3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide?
The InChIKey is QZFMJQMRRLSQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3S/c1-3-18(4-2)12-7-8-19(10-12)14-6-5-11(15(17)20)9-13(14)16/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,17,20).
What are the key properties of 3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide?
3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide has a molecular weight of 356.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 82805295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).