1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea

C21H27N3S — CID 133154952

IUPAC1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
SMILESCc1ccc(NC(=S)NC(C)c2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C21H27N3S/c1-16-6-10-19(11-7-16)23-21(25)22-17(2)18-8-12-20(13-9-18)24-14-4-3-5-15-24/h6-13,17H,3-5,14-15H2,1-2H3,(H2,22,23,25)
InChIKeyPHZIYUHYBDMRNW-UHFFFAOYSA-N
MW353.54 g/mol
LogP5.03
Rot. Bonds4

About 1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea

1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea (PubChem CID 133154952) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
PubChem CID133154952
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC Name1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
SMILESCc1ccc(NC(=S)NC(C)c2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C21H27N3S/c1-16-6-10-19(11-7-16)23-21(25)22-17(2)18-8-12-20(13-9-18)24-14-4-3-5-15-24/h6-13,17H,3-5,14-15H2,1-2H3,(H2,22,23,25)
InChIKeyPHZIYUHYBDMRNW-UHFFFAOYSA-N
XLogP5.03
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.54
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714839
1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216188
1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725293
1-pyridin-4-yl-3-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726295
1-(3,4-difluorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154990
1-(2,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714819
1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715728
1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100724977
1-(3,4-difluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725680
1-(2,5-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100724997
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715468
1-(3,4-dimethoxyphenyl)-3-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725274

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea (CID 133154952) is 1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea is Cc1ccc(NC(=S)NC(C)c2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The InChIKey is PHZIYUHYBDMRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S/c1-16-6-10-19(11-7-16)23-21(25)22-17(2)18-8-12-20(13-9-18)24-14-4-3-5-15-24/h6-13,17H,3-5,14-15H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea has a molecular weight of 353.54 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea is sourced from PubChem (CID 133154952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).