1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea

C24H26N4OS — CID 145420209

IUPAC1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
SMILESOc1ccc2ccccc2c1/C=N/NC(=S)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H26N4OS/c29-23-11-10-19-8-4-5-9-21(19)22(23)16-25-27-24(30)26-20-12-14-28(15-13-20)17-18-6-2-1-3-7-18/h1-11,16,20,29H,12-15,17H2,(H2,26,27,30)/b25-16+
InChIKeyRDBRSAOTHJRFPX-PCLIKHOPSA-N
MW418.57 g/mol
LogP4.01
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea

1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea (PubChem CID 145420209) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
PubChem CID145420209
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
SMILESOc1ccc2ccccc2c1/C=N/NC(=S)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H26N4OS/c29-23-11-10-19-8-4-5-9-21(19)22(23)16-25-27-24(30)26-20-12-14-28(15-13-20)17-18-6-2-1-3-7-18/h1-11,16,20,29H,12-15,17H2,(H2,26,27,30)/b25-16+
InChIKeyRDBRSAOTHJRFPX-PCLIKHOPSA-N
XLogP4.01
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea (CID 145420209) is 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea is Oc1ccc2ccccc2c1/C=N/NC(=S)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The InChIKey is RDBRSAOTHJRFPX-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H26N4OS/c29-23-11-10-19-8-4-5-9-21(19)22(23)16-25-27-24(30)26-20-12-14-28(15-13-20)17-18-6-2-1-3-7-18/h1-11,16,20,29H,12-15,17H2,(H2,26,27,30)/b25-16+.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea has a molecular weight of 418.57 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea is sourced from PubChem (CID 145420209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).