1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea

C25H25N3O2S — CID 92519825

IUPAC1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea
SMILESO=C(c1ccccc1)N1CCC(NC(=S)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C25H25N3O2S/c29-24(19-7-3-1-4-8-19)28-17-15-21(16-18-28)27-25(31)26-20-11-13-23(14-12-20)30-22-9-5-2-6-10-22/h1-14,21H,15-18H2,(H2,26,27,31)
InChIKeyNTTUPUVOGAPJHR-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.07
Rot. Bonds5

About 1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea

1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea (PubChem CID 92519825) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea
PubChem CID92519825
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea
SMILESO=C(c1ccccc1)N1CCC(NC(=S)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C25H25N3O2S/c29-24(19-7-3-1-4-8-19)28-17-15-21(16-18-28)27-25(31)26-20-11-13-23(14-12-20)30-22-9-5-2-6-10-22/h1-14,21H,15-18H2,(H2,26,27,31)
InChIKeyNTTUPUVOGAPJHR-UHFFFAOYSA-N
XLogP5.07
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzoylpiperidin-4-yl)-3-cyclopropylthiourea
CID 92519828
1-(1-benzoylpiperidin-4-yl)-3-(3,4-dimethylphenyl)thiourea
CID 92519816
1-(1-acetylpiperidin-4-yl)-3-(4-phenoxyphenyl)urea
CID 25070785
(2R)-2-(4-benzoylpiperazin-1-yl)-N-(4-phenoxyphenyl)propanamide
CID 31375794
4-phenoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55532346
1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea
CID 92519823
1-(1-benzoylpiperidin-4-yl)-3-(2,5-dimethylphenyl)thiourea
CID 94472172
1-(1-benzoylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea
CID 92519812
1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea
CID 100572115
2-(4-benzoylpiperazin-1-yl)-N-(4-phenoxyphenyl)acetamide
CID 9223614
1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea
CID 4968946
1-cyclobutyl-3-(4-phenoxyphenyl)urea
CID 23959001

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea (CID 92519825) is 1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea is O=C(c1ccccc1)N1CCC(NC(=S)Nc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea?
The InChIKey is NTTUPUVOGAPJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c29-24(19-7-3-1-4-8-19)28-17-15-21(16-18-28)27-25(31)26-20-11-13-23(14-12-20)30-22-9-5-2-6-10-22/h1-14,21H,15-18H2,(H2,26,27,31).
What are the key properties of 1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea?
1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea has a molecular weight of 431.56 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 92519825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).