1-benzyl-3-(4-phenoxyphenyl)thiourea

C20H18N2OS — CID 892148

IUPAC1-benzyl-3-(4-phenoxyphenyl)thiourea
SMILESS=C(NCc1ccccc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H18N2OS/c24-20(21-15-16-7-3-1-4-8-16)22-17-11-13-19(14-12-17)23-18-9-5-2-6-10-18/h1-14H,15H2,(H2,21,22,24)
InChIKeyAXOHIEYMEXOWCO-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.97
Rot. Bonds5

About 1-benzyl-3-(4-phenoxyphenyl)thiourea

1-benzyl-3-(4-phenoxyphenyl)thiourea (PubChem CID 892148) has the molecular formula C20H18N2OS and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-benzyl-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(4-phenoxyphenyl)thiourea
PubChem CID892148
Molecular FormulaC20H18N2OS
Molecular Weight334.44 g/mol
Exact Mass334.11
IUPAC Name1-benzyl-3-(4-phenoxyphenyl)thiourea
SMILESS=C(NCc1ccccc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H18N2OS/c24-20(21-15-16-7-3-1-4-8-16)22-17-11-13-19(14-12-17)23-18-9-5-2-6-10-18/h1-14H,15H2,(H2,21,22,24)
InChIKeyAXOHIEYMEXOWCO-UHFFFAOYSA-N
XLogP4.97
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzyl-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-benzyl-3-(4-phenoxyphenyl)thiourea (CID 892148) is 1-benzyl-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(4-phenoxyphenyl)thiourea is S=C(NCc1ccccc1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-(4-phenoxyphenyl)thiourea?
The InChIKey is AXOHIEYMEXOWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2OS/c24-20(21-15-16-7-3-1-4-8-16)22-17-11-13-19(14-12-17)23-18-9-5-2-6-10-18/h1-14H,15H2,(H2,21,22,24).
What are the key properties of 1-benzyl-3-(4-phenoxyphenyl)thiourea?
1-benzyl-3-(4-phenoxyphenyl)thiourea has a molecular weight of 334.44 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 892148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).