N-(3-acetylphenyl)-4-benzylpiperidine-1-carbothioamide

C21H24N2OS — CID 2207602

IUPACN-(3-acetylphenyl)-4-benzylpiperidine-1-carbothioamide
SMILESCC(=O)c1cccc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H24N2OS/c1-16(24)19-8-5-9-20(15-19)22-21(25)23-12-10-18(11-13-23)14-17-6-3-2-4-7-17/h2-9,15,18H,10-14H2,1H3,(H,22,25)
InChIKeyCLNANKAWRUPPBU-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.54
Rot. Bonds4

About N-(3-acetylphenyl)-4-benzylpiperidine-1-carbothioamide

N-(3-acetylphenyl)-4-benzylpiperidine-1-carbothioamide (PubChem CID 2207602) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-benzylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-benzylpiperidine-1-carbothioamide
PubChem CID2207602
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC NameN-(3-acetylphenyl)-4-benzylpiperidine-1-carbothioamide
SMILESCC(=O)c1cccc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H24N2OS/c1-16(24)19-8-5-9-20(15-19)22-21(25)23-12-10-18(11-13-23)14-17-6-3-2-4-7-17/h2-9,15,18H,10-14H2,1H3,(H,22,25)
InChIKeyCLNANKAWRUPPBU-UHFFFAOYSA-N
XLogP4.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
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-(3-acetylphenyl)-4-benzylpiperidine-1-carbothioamide?
The IUPAC name of N-(3-acetylphenyl)-4-benzylpiperidine-1-carbothioamide (CID 2207602) is N-(3-acetylphenyl)-4-benzylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-benzylpiperidine-1-carbothioamide?
The canonical SMILES for N-(3-acetylphenyl)-4-benzylpiperidine-1-carbothioamide is CC(=O)c1cccc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of N-(3-acetylphenyl)-4-benzylpiperidine-1-carbothioamide?
The InChIKey is CLNANKAWRUPPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-16(24)19-8-5-9-20(15-19)22-21(25)23-12-10-18(11-13-23)14-17-6-3-2-4-7-17/h2-9,15,18H,10-14H2,1H3,(H,22,25).
What are the key properties of N-(3-acetylphenyl)-4-benzylpiperidine-1-carbothioamide?
N-(3-acetylphenyl)-4-benzylpiperidine-1-carbothioamide has a molecular weight of 352.50 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-benzylpiperidine-1-carbothioamide is sourced from PubChem (CID 2207602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).