1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea

C23H33N3OS2 — CID 139686614

IUPAC1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea
SMILESS=C(NCCCCOc1csc(CN2CCCCC2)c1)NCCc1ccccc1
InChIInChI=1S/C23H33N3OS2/c28-23(25-13-11-20-9-3-1-4-10-20)24-12-5-8-16-27-21-17-22(29-19-21)18-26-14-6-2-7-15-26/h1,3-4,9-10,17,19H,2,5-8,11-16,18H2,(H2,24,25,28)
InChIKeyPPCWOHOHDUZBEX-UHFFFAOYSA-N
MW431.67 g/mol
LogP4.60
Rot. Bonds11

About 1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea

1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea (PubChem CID 139686614) has the molecular formula C23H33N3OS2 and a molecular weight of 431.67 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea
PubChem CID139686614
Molecular FormulaC23H33N3OS2
Molecular Weight431.67 g/mol
Exact Mass431.21
IUPAC Name1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea
SMILESS=C(NCCCCOc1csc(CN2CCCCC2)c1)NCCc1ccccc1
InChIInChI=1S/C23H33N3OS2/c28-23(25-13-11-20-9-3-1-4-10-20)24-12-5-8-16-27-21-17-22(29-19-21)18-26-14-6-2-7-15-26/h1,3-4,9-10,17,19H,2,5-8,11-16,18H2,(H2,24,25,28)
InChIKeyPPCWOHOHDUZBEX-UHFFFAOYSA-N
XLogP4.60
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.67
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea?
The IUPAC name of 1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea (CID 139686614) is 1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea is S=C(NCCCCOc1csc(CN2CCCCC2)c1)NCCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea?
The InChIKey is PPCWOHOHDUZBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3OS2/c28-23(25-13-11-20-9-3-1-4-10-20)24-12-5-8-16-27-21-17-22(29-19-21)18-26-14-6-2-7-15-26/h1,3-4,9-10,17,19H,2,5-8,11-16,18H2,(H2,24,25,28).
What are the key properties of 1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea?
1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea has a molecular weight of 431.67 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea is sourced from PubChem (CID 139686614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).