1-(1-benzylpiperidin-4-yl)-3-(oxolan-2-ylmethyl)thiourea

C18H27N3OS — CID 2957412

IUPAC1-(1-benzylpiperidin-4-yl)-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H27N3OS/c23-18(19-13-17-7-4-12-22-17)20-16-8-10-21(11-9-16)14-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H2,19,20,23)
InChIKeyPBWNQNGQXMVHJF-UHFFFAOYSA-N
MW333.50 g/mol
LogP2.29
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-3-(oxolan-2-ylmethyl)thiourea

1-(1-benzylpiperidin-4-yl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2957412) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2957412
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H27N3OS/c23-18(19-13-17-7-4-12-22-17)20-16-8-10-21(11-9-16)14-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H2,19,20,23)
InChIKeyPBWNQNGQXMVHJF-UHFFFAOYSA-N
XLogP2.29
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(oxolan-2-ylmethyl)thiourea (CID 2957412) is 1-(1-benzylpiperidin-4-yl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(oxolan-2-ylmethyl)thiourea is S=C(NCC1CCCO1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is PBWNQNGQXMVHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c23-18(19-13-17-7-4-12-22-17)20-16-8-10-21(11-9-16)14-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H2,19,20,23).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(oxolan-2-ylmethyl)thiourea?
1-(1-benzylpiperidin-4-yl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 333.50 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2957412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).