1-(4-butoxybenzenecarbothioyl)piperidine-4-carboxamide

C17H24N2O2S — CID 2451951

IUPAC1-(4-butoxybenzenecarbothioyl)piperidine-4-carboxamide
SMILESCCCCOc1ccc(C(=S)N2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C17H24N2O2S/c1-2-3-12-21-15-6-4-14(5-7-15)17(22)19-10-8-13(9-11-19)16(18)20/h4-7,13H,2-3,8-12H2,1H3,(H2,18,20)
InChIKeyTWBVYHCPGSIMQM-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.74
Rot. Bonds6

About 1-(4-butoxybenzenecarbothioyl)piperidine-4-carboxamide

1-(4-butoxybenzenecarbothioyl)piperidine-4-carboxamide (PubChem CID 2451951) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-(4-butoxybenzenecarbothioyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-butoxybenzenecarbothioyl)piperidine-4-carboxamide
PubChem CID2451951
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name1-(4-butoxybenzenecarbothioyl)piperidine-4-carboxamide
SMILESCCCCOc1ccc(C(=S)N2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C17H24N2O2S/c1-2-3-12-21-15-6-4-14(5-7-15)17(22)19-10-8-13(9-11-19)16(18)20/h4-7,13H,2-3,8-12H2,1H3,(H2,18,20)
InChIKeyTWBVYHCPGSIMQM-UHFFFAOYSA-N
XLogP2.74
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxybenzenecarbothioyl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-butoxybenzenecarbothioyl)piperidine-4-carboxamide (CID 2451951) is 1-(4-butoxybenzenecarbothioyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-butoxybenzenecarbothioyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-butoxybenzenecarbothioyl)piperidine-4-carboxamide is CCCCOc1ccc(C(=S)N2CCC(C(N)=O)CC2)cc1.
What is the InChIKey of 1-(4-butoxybenzenecarbothioyl)piperidine-4-carboxamide?
The InChIKey is TWBVYHCPGSIMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-2-3-12-21-15-6-4-14(5-7-15)17(22)19-10-8-13(9-11-19)16(18)20/h4-7,13H,2-3,8-12H2,1H3,(H2,18,20).
What are the key properties of 1-(4-butoxybenzenecarbothioyl)piperidine-4-carboxamide?
1-(4-butoxybenzenecarbothioyl)piperidine-4-carboxamide has a molecular weight of 320.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxybenzenecarbothioyl)piperidine-4-carboxamide is sourced from PubChem (CID 2451951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).