1-(4-acetylphenyl)-3-[2-(1-benzylpiperidin-4-yl)ethyl]thiourea

C23H29N3OS — CID 10250115

IUPAC1-(4-acetylphenyl)-3-[2-(1-benzylpiperidin-4-yl)ethyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)NCCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H29N3OS/c1-18(27)21-7-9-22(10-8-21)25-23(28)24-14-11-19-12-15-26(16-13-19)17-20-5-3-2-4-6-20/h2-10,19H,11-17H2,1H3,(H2,24,25,28)
InChIKeyBLLKWZPGRCKQTM-UHFFFAOYSA-N
MW395.57 g/mol
LogP4.48
Rot. Bonds7

About 1-(4-acetylphenyl)-3-[2-(1-benzylpiperidin-4-yl)ethyl]thiourea

1-(4-acetylphenyl)-3-[2-(1-benzylpiperidin-4-yl)ethyl]thiourea (PubChem CID 10250115) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[2-(1-benzylpiperidin-4-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[2-(1-benzylpiperidin-4-yl)ethyl]thiourea
PubChem CID10250115
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name1-(4-acetylphenyl)-3-[2-(1-benzylpiperidin-4-yl)ethyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)NCCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H29N3OS/c1-18(27)21-7-9-22(10-8-21)25-23(28)24-14-11-19-12-15-26(16-13-19)17-20-5-3-2-4-6-20/h2-10,19H,11-17H2,1H3,(H2,24,25,28)
InChIKeyBLLKWZPGRCKQTM-UHFFFAOYSA-N
XLogP4.48
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Shellfish, unspecified
CID 584435
N-(((4-Methylphenyl)amino)thioxomethyl)benzamide
CID 2787704
Piperazin-4-ylacetophenone
CID 97269
4-(4-acetylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 2211455
4-(4-acetylphenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 16012840
N-[(4-phenylpiperazin-1-yl)carbonothioyl]benzamide
CID 886842
N1-phenyl-4-benzoylpiperidine-1-carboxamide
CID 2740754
N-(4-acetylphenyl)-N'-phenylurea
CID 682184
1-[4-(4-Benzylpiperazin-1-yl)phenyl]ethanone
CID 757808
4-(4-acetylphenyl)-N-(4-isopropylphenyl)piperazine-1-carboxamide
CID 16012854
N-((4-(Dimethylamino)phenyl)carbamothioyl)benzenecarboximidic acid
CID 766937
(4-Acetylphenyl)thiourea
CID 2735266

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[2-(1-benzylpiperidin-4-yl)ethyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[2-(1-benzylpiperidin-4-yl)ethyl]thiourea (CID 10250115) is 1-(4-acetylphenyl)-3-[2-(1-benzylpiperidin-4-yl)ethyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[2-(1-benzylpiperidin-4-yl)ethyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[2-(1-benzylpiperidin-4-yl)ethyl]thiourea is CC(=O)c1ccc(NC(=S)NCCC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[2-(1-benzylpiperidin-4-yl)ethyl]thiourea?
The InChIKey is BLLKWZPGRCKQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-18(27)21-7-9-22(10-8-21)25-23(28)24-14-11-19-12-15-26(16-13-19)17-20-5-3-2-4-6-20/h2-10,19H,11-17H2,1H3,(H2,24,25,28).
What are the key properties of 1-(4-acetylphenyl)-3-[2-(1-benzylpiperidin-4-yl)ethyl]thiourea?
1-(4-acetylphenyl)-3-[2-(1-benzylpiperidin-4-yl)ethyl]thiourea has a molecular weight of 395.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[2-(1-benzylpiperidin-4-yl)ethyl]thiourea is sourced from PubChem (CID 10250115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).