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'}

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Related Compounds

methyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate
CID 100572550
1-cyclopentyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea
CID 100572605
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]cyclopropanecarboxamide
CID 37476276
[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea;dihydrochloride
CID 174440638
1-(3-bromo-4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
CID 78889744
4-(2-methylpropanoylamino)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 55858736
1-cyclobutyl-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 119153797
2-(4-acetamidophenyl)sulfanyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]propanamide
CID 55858867
1-[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-phenylurea
CID 95629029
2-(cyclopropylmethylamino)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide
CID 119901369
1-cycloheptyl-3-phenylthiourea
CID 4085620
2-benzamido-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 55858991

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).