1-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]-3-phenylthiourea

C21H27N3S — CID 13193105

IUPAC1-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]-3-phenylthiourea
SMILESCN1CCCCC1CCc1ccccc1NC(=S)Nc1ccccc1
InChIInChI=1S/C21H27N3S/c1-24-16-8-7-12-19(24)15-14-17-9-5-6-13-20(17)23-21(25)22-18-10-3-2-4-11-18/h2-6,9-11,13,19H,7-8,12,14-16H2,1H3,(H2,22,23,25)
InChIKeyITBHSLSWSDBWBW-UHFFFAOYSA-N
MW353.54 g/mol
LogP4.91
Rot. Bonds5

About 1-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]-3-phenylthiourea

1-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]-3-phenylthiourea (PubChem CID 13193105) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is 1-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]-3-phenylthiourea
PubChem CID13193105
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC Name1-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]-3-phenylthiourea
SMILESCN1CCCCC1CCc1ccccc1NC(=S)Nc1ccccc1
InChIInChI=1S/C21H27N3S/c1-24-16-8-7-12-19(24)15-14-17-9-5-6-13-20(17)23-21(25)22-18-10-3-2-4-11-18/h2-6,9-11,13,19H,7-8,12,14-16H2,1H3,(H2,22,23,25)
InChIKeyITBHSLSWSDBWBW-UHFFFAOYSA-N
XLogP4.91
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]benzamide
CID 20560119
N-[(2-aminophenyl)methyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]aniline
CID 59861095
2-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]phenol
CID 153351940
[4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate
CID 20560025
N-(2-ethylphenyl)-2-(1-methylpiperidin-2-yl)acetamide
CID 110857732
[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] N,N-dimethylcarbamate
CID 11011729
2-(hydroxyamino)-6-[2-(1-methylpiperidin-2-yl)ethyl]benzenecarboximidamide
CID 154935470
2-[4-methyl-2-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]phenyl]acetic acid
CID 146175407
1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine
CID 106026185
2-ethyl-N-(2-ethylphenyl)piperidine-1-carbothioamide
CID 19654708
1-methyl-2-(2-phenoxyethyl)piperidine
CID 23339547
1-(cyclohexanecarbonylamino)-3-(2-ethylphenyl)thiourea
CID 8000921

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]-3-phenylthiourea?
The IUPAC name of 1-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]-3-phenylthiourea (CID 13193105) is 1-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]-3-phenylthiourea is CN1CCCCC1CCc1ccccc1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]-3-phenylthiourea?
The InChIKey is ITBHSLSWSDBWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S/c1-24-16-8-7-12-19(24)15-14-17-9-5-6-13-20(17)23-21(25)22-18-10-3-2-4-11-18/h2-6,9-11,13,19H,7-8,12,14-16H2,1H3,(H2,22,23,25).
What are the key properties of 1-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]-3-phenylthiourea?
1-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]-3-phenylthiourea has a molecular weight of 353.54 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]-3-phenylthiourea is sourced from PubChem (CID 13193105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).