[3-(3-phenylpropoxy)phenyl]thiourea

C16H18N2OS — CID 24737657

IUPAC[3-(3-phenylpropoxy)phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C16H18N2OS/c17-16(20)18-14-9-4-10-15(12-14)19-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,5,8,11H2,(H3,17,18,20)
InChIKeyGZZUMOIMZJLZPW-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.35
Rot. Bonds6

About [3-(3-phenylpropoxy)phenyl]thiourea

[3-(3-phenylpropoxy)phenyl]thiourea (PubChem CID 24737657) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is [3-(3-phenylpropoxy)phenyl]thiourea.

Molecular Properties

Compound Name[3-(3-phenylpropoxy)phenyl]thiourea
PubChem CID24737657
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name[3-(3-phenylpropoxy)phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C16H18N2OS/c17-16(20)18-14-9-4-10-15(12-14)19-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,5,8,11H2,(H3,17,18,20)
InChIKeyGZZUMOIMZJLZPW-UHFFFAOYSA-N
XLogP3.35
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-phenylpropoxy)phenyl]thiourea?
The IUPAC name of [3-(3-phenylpropoxy)phenyl]thiourea (CID 24737657) is [3-(3-phenylpropoxy)phenyl]thiourea.
What is the SMILES notation for [3-(3-phenylpropoxy)phenyl]thiourea?
The canonical SMILES for [3-(3-phenylpropoxy)phenyl]thiourea is NC(=S)Nc1cccc(OCCCc2ccccc2)c1.
What is the InChIKey of [3-(3-phenylpropoxy)phenyl]thiourea?
The InChIKey is GZZUMOIMZJLZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c17-16(20)18-14-9-4-10-15(12-14)19-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,5,8,11H2,(H3,17,18,20).
What are the key properties of [3-(3-phenylpropoxy)phenyl]thiourea?
[3-(3-phenylpropoxy)phenyl]thiourea has a molecular weight of 286.40 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-phenylpropoxy)phenyl]thiourea is sourced from PubChem (CID 24737657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).