1-[4-(4-chlorophenoxy)phenyl]-3-(1-phenylethyl)thiourea

C21H19ClN2OS — CID 2725285

IUPAC1-[4-(4-chlorophenoxy)phenyl]-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1
InChIInChI=1S/C21H19ClN2OS/c1-15(16-5-3-2-4-6-16)23-21(26)24-18-9-13-20(14-10-18)25-19-11-7-17(22)8-12-19/h2-15H,1H3,(H2,23,24,26)
InChIKeyHGXKXDKNVTYHMG-UHFFFAOYSA-N
MW382.92 g/mol
LogP6.18
Rot. Bonds5

About 1-[4-(4-chlorophenoxy)phenyl]-3-(1-phenylethyl)thiourea

1-[4-(4-chlorophenoxy)phenyl]-3-(1-phenylethyl)thiourea (PubChem CID 2725285) has the molecular formula C21H19ClN2OS and a molecular weight of 382.92 g/mol. Its IUPAC name is 1-[4-(4-chlorophenoxy)phenyl]-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[4-(4-chlorophenoxy)phenyl]-3-(1-phenylethyl)thiourea
PubChem CID2725285
Molecular FormulaC21H19ClN2OS
Molecular Weight382.92 g/mol
Exact Mass382.09
IUPAC Name1-[4-(4-chlorophenoxy)phenyl]-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1
InChIInChI=1S/C21H19ClN2OS/c1-15(16-5-3-2-4-6-16)23-21(26)24-18-9-13-20(14-10-18)25-19-11-7-17(22)8-12-19/h2-15H,1H3,(H2,23,24,26)
InChIKeyHGXKXDKNVTYHMG-UHFFFAOYSA-N
XLogP6.18
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.92
LogP ≤ 56.18
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-[4-(4-chlorophenoxy)phenyl]-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-[4-(4-chlorophenoxy)phenyl]-3-(1-phenylethyl)thiourea (CID 2725285) is 1-[4-(4-chlorophenoxy)phenyl]-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-[4-(4-chlorophenoxy)phenyl]-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-[4-(4-chlorophenoxy)phenyl]-3-(1-phenylethyl)thiourea is CC(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1.
What is the InChIKey of 1-[4-(4-chlorophenoxy)phenyl]-3-(1-phenylethyl)thiourea?
The InChIKey is HGXKXDKNVTYHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2OS/c1-15(16-5-3-2-4-6-16)23-21(26)24-18-9-13-20(14-10-18)25-19-11-7-17(22)8-12-19/h2-15H,1H3,(H2,23,24,26).
What are the key properties of 1-[4-(4-chlorophenoxy)phenyl]-3-(1-phenylethyl)thiourea?
1-[4-(4-chlorophenoxy)phenyl]-3-(1-phenylethyl)thiourea has a molecular weight of 382.92 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenoxy)phenyl]-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 2725285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).