1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea

C23H25N3OS2 — CID 100572115

IUPAC1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea
SMILESS=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C23H25N3OS2/c28-23(25-19-12-14-26(15-13-19)17-22-7-4-16-29-22)24-18-8-10-21(11-9-18)27-20-5-2-1-3-6-20/h1-11,16,19H,12-15,17H2,(H2,24,25,28)
InChIKeyBRQFFQNOOSVMAU-UHFFFAOYSA-N
MW423.61 g/mol
LogP5.49
Rot. Bonds6

About 1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea

1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea (PubChem CID 100572115) has the molecular formula C23H25N3OS2 and a molecular weight of 423.61 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea.

Molecular Properties

Compound Name1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea
PubChem CID100572115
Molecular FormulaC23H25N3OS2
Molecular Weight423.61 g/mol
Exact Mass423.14
IUPAC Name1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea
SMILESS=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C23H25N3OS2/c28-23(25-19-12-14-26(15-13-19)17-22-7-4-16-29-22)24-18-8-10-21(11-9-18)27-20-5-2-1-3-6-20/h1-11,16,19H,12-15,17H2,(H2,24,25,28)
InChIKeyBRQFFQNOOSVMAU-UHFFFAOYSA-N
XLogP5.49
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.61
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea?
The IUPAC name of 1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea (CID 100572115) is 1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea.
What is the SMILES notation for 1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea?
The canonical SMILES for 1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea is S=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCN(Cc2cccs2)CC1.
What is the InChIKey of 1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea?
The InChIKey is BRQFFQNOOSVMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS2/c28-23(25-19-12-14-26(15-13-19)17-22-7-4-16-29-22)24-18-8-10-21(11-9-18)27-20-5-2-1-3-6-20/h1-11,16,19H,12-15,17H2,(H2,24,25,28).
What are the key properties of 1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea?
1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea has a molecular weight of 423.61 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea is sourced from PubChem (CID 100572115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).