1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea

C24H27N5S — CID 100572511

IUPAC1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea
SMILESS=C(Nc1ccc(Nc2ccccc2)cc1)NC1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C24H27N5S/c30-24(27-21-11-9-20(10-12-21)26-19-6-2-1-3-7-19)28-22-13-16-29(17-14-22)18-23-8-4-5-15-25-23/h1-12,15,22,26H,13-14,16-18H2,(H2,27,28,30)
InChIKeyNYTXMLBWXZBXFY-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.78
Rot. Bonds6

About 1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea

1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea (PubChem CID 100572511) has the molecular formula C24H27N5S and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea.

Molecular Properties

Compound Name1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea
PubChem CID100572511
Molecular FormulaC24H27N5S
Molecular Weight417.58 g/mol
Exact Mass417.20
IUPAC Name1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea
SMILESS=C(Nc1ccc(Nc2ccccc2)cc1)NC1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C24H27N5S/c30-24(27-21-11-9-20(10-12-21)26-19-6-2-1-3-7-19)28-22-13-16-29(17-14-22)18-23-8-4-5-15-25-23/h1-12,15,22,26H,13-14,16-18H2,(H2,27,28,30)
InChIKeyNYTXMLBWXZBXFY-UHFFFAOYSA-N
XLogP4.78
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea?
The IUPAC name of 1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea (CID 100572511) is 1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea.
What is the SMILES notation for 1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea?
The canonical SMILES for 1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea is S=C(Nc1ccc(Nc2ccccc2)cc1)NC1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea?
The InChIKey is NYTXMLBWXZBXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5S/c30-24(27-21-11-9-20(10-12-21)26-19-6-2-1-3-7-19)28-22-13-16-29(17-14-22)18-23-8-4-5-15-25-23/h1-12,15,22,26H,13-14,16-18H2,(H2,27,28,30).
What are the key properties of 1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea?
1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea has a molecular weight of 417.58 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea is sourced from PubChem (CID 100572511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).