4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide

C15H21BrN2OS — CID 114902998

IUPAC4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide
SMILESCCCOC1CCCN(c2cc(Br)ccc2C(N)=S)C1
InChIInChI=1S/C15H21BrN2OS/c1-2-8-19-12-4-3-7-18(10-12)14-9-11(16)5-6-13(14)15(17)20/h5-6,9,12H,2-4,7-8,10H2,1H3,(H2,17,20)
InChIKeyQSDUOTJHBZMWGC-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.48
Rot. Bonds5

About 4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide

4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide (PubChem CID 114902998) has the molecular formula C15H21BrN2OS and a molecular weight of 357.32 g/mol. Its IUPAC name is 4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide
PubChem CID114902998
Molecular FormulaC15H21BrN2OS
Molecular Weight357.32 g/mol
Exact Mass356.06
IUPAC Name4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide
SMILESCCCOC1CCCN(c2cc(Br)ccc2C(N)=S)C1
InChIInChI=1S/C15H21BrN2OS/c1-2-8-19-12-4-3-7-18(10-12)14-9-11(16)5-6-13(14)15(17)20/h5-6,9,12H,2-4,7-8,10H2,1H3,(H2,17,20)
InChIKeyQSDUOTJHBZMWGC-UHFFFAOYSA-N
XLogP3.48
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 82967445
4-bromo-2-(3-propoxypiperidin-1-yl)aniline
CID 65343390
5-bromo-2-(3-propoxypiperidin-1-yl)aniline
CID 54985623
1-[5-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 82967366
4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide
CID 63093328
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 114902817
4-methyl-2-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 62306922
4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 107227442
4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide
CID 114903271
2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide
CID 107928760
2-bromo-3-fluoro-4-(3-propoxypiperidin-1-yl)benzoic acid
CID 107540244
2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide (CID 114902998) is 4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide is CCCOC1CCCN(c2cc(Br)ccc2C(N)=S)C1.
What is the InChIKey of 4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide?
The InChIKey is QSDUOTJHBZMWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2OS/c1-2-8-19-12-4-3-7-18(10-12)14-9-11(16)5-6-13(14)15(17)20/h5-6,9,12H,2-4,7-8,10H2,1H3,(H2,17,20).
What are the key properties of 4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide?
4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide has a molecular weight of 357.32 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114902998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).