N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclopropanecarboxamide

C18H25N3OS — CID 3218639

IUPACN-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclopropanecarboxamide
SMILESO=C(NC1CCN(C(=S)NCCc2ccccc2)CC1)C1CC1
InChIInChI=1S/C18H25N3OS/c22-17(15-6-7-15)20-16-9-12-21(13-10-16)18(23)19-11-8-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,19,23)(H,20,22)
InChIKeyHLVDQXBEARPSIM-UHFFFAOYSA-N
MW331.48 g/mol
LogP2.09
Rot. Bonds5

About N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclopropanecarboxamide

N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclopropanecarboxamide (PubChem CID 3218639) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclopropanecarboxamide
PubChem CID3218639
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC NameN-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclopropanecarboxamide
SMILESO=C(NC1CCN(C(=S)NCCc2ccccc2)CC1)C1CC1
InChIInChI=1S/C18H25N3OS/c22-17(15-6-7-15)20-16-9-12-21(13-10-16)18(23)19-11-8-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,19,23)(H,20,22)
InChIKeyHLVDQXBEARPSIM-UHFFFAOYSA-N
XLogP2.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
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 N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclopropanecarboxamide (CID 3218639) is N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclopropanecarboxamide is O=C(NC1CCN(C(=S)NCCc2ccccc2)CC1)C1CC1.
What is the InChIKey of N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclopropanecarboxamide?
The InChIKey is HLVDQXBEARPSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c22-17(15-6-7-15)20-16-9-12-21(13-10-16)18(23)19-11-8-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,19,23)(H,20,22).
What are the key properties of N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclopropanecarboxamide?
N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclopropanecarboxamide has a molecular weight of 331.48 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-phenylethylcarbamothioyl)piperidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 3218639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).