1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea

C18H22N4S — CID 100624677

IUPAC1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea
SMILESS=C(NCc1ccc(N2CCCCC2)cc1)Nc1cccnc1
InChIInChI=1S/C18H22N4S/c23-18(21-16-5-4-10-19-14-16)20-13-15-6-8-17(9-7-15)22-11-2-1-3-12-22/h4-10,14H,1-3,11-13H2,(H2,20,21,23)
InChIKeyQFLPDWRDOIZUKG-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.56
Rot. Bonds4

About 1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea

1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea (PubChem CID 100624677) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea
PubChem CID100624677
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea
SMILESS=C(NCc1ccc(N2CCCCC2)cc1)Nc1cccnc1
InChIInChI=1S/C18H22N4S/c23-18(21-16-5-4-10-19-14-16)20-13-15-6-8-17(9-7-15)22-11-2-1-3-12-22/h4-10,14H,1-3,11-13H2,(H2,20,21,23)
InChIKeyQFLPDWRDOIZUKG-UHFFFAOYSA-N
XLogP3.56
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100626443
1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100624256
1-N'-(4-piperidin-1-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976886
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783880
N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide
CID 100624395
ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623987
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100627186
1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea
CID 8626316
1-(2-morpholin-4-ylethyl)-3-pyridin-3-ylthiourea
CID 18286603
1-prop-2-ynyl-3-pyridin-3-ylthiourea
CID 130744162
N-(4-piperidin-1-ylphenyl)-2-(pyridin-3-ylmethylamino)acetamide
CID 44754054

Frequently Asked Questions

What is the IUPAC name of 1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea (CID 100624677) is 1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea is S=C(NCc1ccc(N2CCCCC2)cc1)Nc1cccnc1.
What is the InChIKey of 1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea?
The InChIKey is QFLPDWRDOIZUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c23-18(21-16-5-4-10-19-14-16)20-13-15-6-8-17(9-7-15)22-11-2-1-3-12-22/h4-10,14H,1-3,11-13H2,(H2,20,21,23).
What are the key properties of 1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea?
1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea has a molecular weight of 326.47 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 100624677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).