1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea

C20H24ClN3S — CID 133154958

IUPAC1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
SMILESCC(NC(=S)Nc1ccccc1Cl)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H24ClN3S/c1-15(22-20(25)23-19-8-4-3-7-18(19)21)16-9-11-17(12-10-16)24-13-5-2-6-14-24/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H2,22,23,25)
InChIKeyHIXNBUXCYKKRNC-UHFFFAOYSA-N
MW373.95 g/mol
LogP5.38
Rot. Bonds4

About 1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea

1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea (PubChem CID 133154958) has the molecular formula C20H24ClN3S and a molecular weight of 373.95 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
PubChem CID133154958
Molecular FormulaC20H24ClN3S
Molecular Weight373.95 g/mol
Exact Mass373.14
IUPAC Name1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
SMILESCC(NC(=S)Nc1ccccc1Cl)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H24ClN3S/c1-15(22-20(25)23-19-8-4-3-7-18(19)21)16-9-11-17(12-10-16)24-13-5-2-6-14-24/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H2,22,23,25)
InChIKeyHIXNBUXCYKKRNC-UHFFFAOYSA-N
XLogP5.38
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.95
LogP ≤ 55.38
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-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712186
1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216188
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714839
methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
CID 133216231
1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715491
1-(3-chlorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725093
1-(2,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714819
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715468
1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154952
1-(2,5-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100724997
1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100724977
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725531

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea (CID 133154958) is 1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea is CC(NC(=S)Nc1ccccc1Cl)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The InChIKey is HIXNBUXCYKKRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3S/c1-15(22-20(25)23-19-8-4-3-7-18(19)21)16-9-11-17(12-10-16)24-13-5-2-6-14-24/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H2,22,23,25).
What are the key properties of 1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea has a molecular weight of 373.95 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea is sourced from PubChem (CID 133154958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).