1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea

C21H20N2OS — CID 17066893

IUPAC1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C21H20N2OS/c25-21(22-18-9-5-2-6-10-18)23-19-11-13-20(14-12-19)24-16-15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H2,22,23,25)
InChIKeyPHGXSYPKBAFRPW-UHFFFAOYSA-N
MW348.47 g/mol
LogP5.12
Rot. Bonds6

About 1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea

1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea (PubChem CID 17066893) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea
PubChem CID17066893
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C21H20N2OS/c25-21(22-18-9-5-2-6-10-18)23-19-11-13-20(14-12-19)24-16-15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H2,22,23,25)
InChIKeyPHGXSYPKBAFRPW-UHFFFAOYSA-N
XLogP5.12
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-(4-phenylmethoxyphenyl)thiourea
CID 807898
3-phenyl-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]propanamide
CID 17067068
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956828
methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067112
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103
3-phenyl-N-[4-(2-phenylethoxy)phenyl]propanamide
CID 17066904
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-phenylpropanamide
CID 4958273
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
N,N'-bis[4-(2-phenylethoxy)phenyl]nonanediamide
CID 17067257
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea?
The IUPAC name of 1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea (CID 17066893) is 1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea.
What is the SMILES notation for 1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea?
The canonical SMILES for 1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea is S=C(Nc1ccccc1)Nc1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of 1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea?
The InChIKey is PHGXSYPKBAFRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c25-21(22-18-9-5-2-6-10-18)23-19-11-13-20(14-12-19)24-16-15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H2,22,23,25).
What are the key properties of 1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea?
1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea has a molecular weight of 348.47 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea is sourced from PubChem (CID 17066893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).