1-(3-bromo-4-methoxybenzenecarbothioyl)piperidine-4-carboxamide

C14H17BrN2O2S — CID 2451949

IUPAC1-(3-bromo-4-methoxybenzenecarbothioyl)piperidine-4-carboxamide
SMILESCOc1ccc(C(=S)N2CCC(C(N)=O)CC2)cc1Br
InChIInChI=1S/C14H17BrN2O2S/c1-19-12-3-2-10(8-11(12)15)14(20)17-6-4-9(5-7-17)13(16)18/h2-3,8-9H,4-7H2,1H3,(H2,16,18)
InChIKeyMWWZJIGTYVKQKN-UHFFFAOYSA-N
MW357.27 g/mol
LogP2.33
Rot. Bonds3

About 1-(3-bromo-4-methoxybenzenecarbothioyl)piperidine-4-carboxamide

1-(3-bromo-4-methoxybenzenecarbothioyl)piperidine-4-carboxamide (PubChem CID 2451949) has the molecular formula C14H17BrN2O2S and a molecular weight of 357.27 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxybenzenecarbothioyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromo-4-methoxybenzenecarbothioyl)piperidine-4-carboxamide
PubChem CID2451949
Molecular FormulaC14H17BrN2O2S
Molecular Weight357.27 g/mol
Exact Mass356.02
IUPAC Name1-(3-bromo-4-methoxybenzenecarbothioyl)piperidine-4-carboxamide
SMILESCOc1ccc(C(=S)N2CCC(C(N)=O)CC2)cc1Br
InChIInChI=1S/C14H17BrN2O2S/c1-19-12-3-2-10(8-11(12)15)14(20)17-6-4-9(5-7-17)13(16)18/h2-3,8-9H,4-7H2,1H3,(H2,16,18)
InChIKeyMWWZJIGTYVKQKN-UHFFFAOYSA-N
XLogP2.33
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-4-methoxybenzenecarbothioyl)piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxybenzenecarbothioyl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-bromo-4-methoxybenzenecarbothioyl)piperidine-4-carboxamide (CID 2451949) is 1-(3-bromo-4-methoxybenzenecarbothioyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-bromo-4-methoxybenzenecarbothioyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-bromo-4-methoxybenzenecarbothioyl)piperidine-4-carboxamide is COc1ccc(C(=S)N2CCC(C(N)=O)CC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxybenzenecarbothioyl)piperidine-4-carboxamide?
The InChIKey is MWWZJIGTYVKQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S/c1-19-12-3-2-10(8-11(12)15)14(20)17-6-4-9(5-7-17)13(16)18/h2-3,8-9H,4-7H2,1H3,(H2,16,18).
What are the key properties of 1-(3-bromo-4-methoxybenzenecarbothioyl)piperidine-4-carboxamide?
1-(3-bromo-4-methoxybenzenecarbothioyl)piperidine-4-carboxamide has a molecular weight of 357.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxybenzenecarbothioyl)piperidine-4-carboxamide is sourced from PubChem (CID 2451949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).