3-bromo-4-methoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide

C15H19BrN2O2S — CID 1014954

IUPAC3-bromo-4-methoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCC(C)CC2)cc1Br
InChIInChI=1S/C15H19BrN2O2S/c1-10-5-7-18(8-6-10)15(21)17-14(19)11-3-4-13(20-2)12(16)9-11/h3-4,9-10H,5-8H2,1-2H3,(H,17,19,21)
InChIKeyDRVKWVQJYCVDAI-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.20
Rot. Bonds2

About 3-bromo-4-methoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide

3-bromo-4-methoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide (PubChem CID 1014954) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide
PubChem CID1014954
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC Name3-bromo-4-methoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCC(C)CC2)cc1Br
InChIInChI=1S/C15H19BrN2O2S/c1-10-5-7-18(8-6-10)15(21)17-14(19)11-3-4-13(20-2)12(16)9-11/h3-4,9-10H,5-8H2,1-2H3,(H,17,19,21)
InChIKeyDRVKWVQJYCVDAI-UHFFFAOYSA-N
XLogP3.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.20
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-methoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide (CID 1014954) is 3-bromo-4-methoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide is COc1ccc(C(=O)NC(=S)N2CCC(C)CC2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide?
The InChIKey is DRVKWVQJYCVDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c1-10-5-7-18(8-6-10)15(21)17-14(19)11-3-4-13(20-2)12(16)9-11/h3-4,9-10H,5-8H2,1-2H3,(H,17,19,21).
What are the key properties of 3-bromo-4-methoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide?
3-bromo-4-methoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide has a molecular weight of 371.30 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide is sourced from PubChem (CID 1014954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).