4-methyl-N-[1-(propylcarbamothioyl)piperidin-4-yl]benzamide

C17H25N3OS — CID 3218761

IUPAC4-methyl-N-[1-(propylcarbamothioyl)piperidin-4-yl]benzamide
SMILESCCCNC(=S)N1CCC(NC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H25N3OS/c1-3-10-18-17(22)20-11-8-15(9-12-20)19-16(21)14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyBTVTXQYOWOCECW-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.47
Rot. Bonds4

About 4-methyl-N-[1-(propylcarbamothioyl)piperidin-4-yl]benzamide

4-methyl-N-[1-(propylcarbamothioyl)piperidin-4-yl]benzamide (PubChem CID 3218761) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 4-methyl-N-[1-(propylcarbamothioyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[1-(propylcarbamothioyl)piperidin-4-yl]benzamide
PubChem CID3218761
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name4-methyl-N-[1-(propylcarbamothioyl)piperidin-4-yl]benzamide
SMILESCCCNC(=S)N1CCC(NC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H25N3OS/c1-3-10-18-17(22)20-11-8-15(9-12-20)19-16(21)14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyBTVTXQYOWOCECW-UHFFFAOYSA-N
XLogP2.47
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.47
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 4-methyl-N-[1-(propylcarbamothioyl)piperidin-4-yl]benzamide?
The IUPAC name of 4-methyl-N-[1-(propylcarbamothioyl)piperidin-4-yl]benzamide (CID 3218761) is 4-methyl-N-[1-(propylcarbamothioyl)piperidin-4-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[1-(propylcarbamothioyl)piperidin-4-yl]benzamide?
The canonical SMILES for 4-methyl-N-[1-(propylcarbamothioyl)piperidin-4-yl]benzamide is CCCNC(=S)N1CCC(NC(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 4-methyl-N-[1-(propylcarbamothioyl)piperidin-4-yl]benzamide?
The InChIKey is BTVTXQYOWOCECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-3-10-18-17(22)20-11-8-15(9-12-20)19-16(21)14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,18,22)(H,19,21).
What are the key properties of 4-methyl-N-[1-(propylcarbamothioyl)piperidin-4-yl]benzamide?
4-methyl-N-[1-(propylcarbamothioyl)piperidin-4-yl]benzamide has a molecular weight of 319.47 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(propylcarbamothioyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 3218761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).