N-[(4-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide

C17H19N3O2S — CID 738235

IUPACN-[(4-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1ccco1
InChIInChI=1S/C17H19N3O2S/c21-16(15-5-4-12-22-15)19-17(23)18-13-6-8-14(9-7-13)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11H2,(H2,18,19,21,23)
InChIKeyRGNPXVKRXWFEEU-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.40
Rot. Bonds3

About N-[(4-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide

N-[(4-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 738235) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-[(4-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide
PubChem CID738235
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-[(4-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1ccco1
InChIInChI=1S/C17H19N3O2S/c21-16(15-5-4-12-22-15)19-17(23)18-13-6-8-14(9-7-13)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11H2,(H2,18,19,21,23)
InChIKeyRGNPXVKRXWFEEU-UHFFFAOYSA-N
XLogP3.40
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[(4-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide (CID 738235) is N-[(4-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[(4-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[(4-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1ccco1.
What is the InChIKey of N-[(4-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is RGNPXVKRXWFEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-16(15-5-4-12-22-15)19-17(23)18-13-6-8-14(9-7-13)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11H2,(H2,18,19,21,23).
What are the key properties of N-[(4-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide?
N-[(4-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 329.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 738235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).