2-bromo-N-(4-methylpiperidine-1-carbothioyl)benzamide

C14H17BrN2OS — CID 797401

IUPAC2-bromo-N-(4-methylpiperidine-1-carbothioyl)benzamide
SMILESCC1CCN(C(=S)NC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C14H17BrN2OS/c1-10-6-8-17(9-7-10)14(19)16-13(18)11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3,(H,16,18,19)
InChIKeySYLXTSBATVKNCU-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.20
Rot. Bonds1

About 2-bromo-N-(4-methylpiperidine-1-carbothioyl)benzamide

2-bromo-N-(4-methylpiperidine-1-carbothioyl)benzamide (PubChem CID 797401) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 2-bromo-N-(4-methylpiperidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(4-methylpiperidine-1-carbothioyl)benzamide
PubChem CID797401
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name2-bromo-N-(4-methylpiperidine-1-carbothioyl)benzamide
SMILESCC1CCN(C(=S)NC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C14H17BrN2OS/c1-10-6-8-17(9-7-10)14(19)16-13(18)11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3,(H,16,18,19)
InChIKeySYLXTSBATVKNCU-UHFFFAOYSA-N
XLogP3.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.20
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-N-(4-methylpiperidine-1-carbothioyl)benzamide?
The IUPAC name of 2-bromo-N-(4-methylpiperidine-1-carbothioyl)benzamide (CID 797401) is 2-bromo-N-(4-methylpiperidine-1-carbothioyl)benzamide.
What is the SMILES notation for 2-bromo-N-(4-methylpiperidine-1-carbothioyl)benzamide?
The canonical SMILES for 2-bromo-N-(4-methylpiperidine-1-carbothioyl)benzamide is CC1CCN(C(=S)NC(=O)c2ccccc2Br)CC1.
What is the InChIKey of 2-bromo-N-(4-methylpiperidine-1-carbothioyl)benzamide?
The InChIKey is SYLXTSBATVKNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-10-6-8-17(9-7-10)14(19)16-13(18)11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3,(H,16,18,19).
What are the key properties of 2-bromo-N-(4-methylpiperidine-1-carbothioyl)benzamide?
2-bromo-N-(4-methylpiperidine-1-carbothioyl)benzamide has a molecular weight of 341.27 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-methylpiperidine-1-carbothioyl)benzamide is sourced from PubChem (CID 797401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).