1-(4-butylphenyl)-3-(4-hydroxyphenyl)thiourea

C17H20N2OS — CID 2621232

IUPAC1-(4-butylphenyl)-3-(4-hydroxyphenyl)thiourea
SMILESCCCCc1ccc(NC(=S)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C17H20N2OS/c1-2-3-4-13-5-7-14(8-6-13)18-17(21)19-15-9-11-16(20)12-10-15/h5-12,20H,2-4H2,1H3,(H2,18,19,21)
InChIKeyOWWWHQHIOXKPPL-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.54
Rot. Bonds5

About 1-(4-butylphenyl)-3-(4-hydroxyphenyl)thiourea

1-(4-butylphenyl)-3-(4-hydroxyphenyl)thiourea (PubChem CID 2621232) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(4-hydroxyphenyl)thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(4-hydroxyphenyl)thiourea
PubChem CID2621232
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-(4-butylphenyl)-3-(4-hydroxyphenyl)thiourea
SMILESCCCCc1ccc(NC(=S)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C17H20N2OS/c1-2-3-4-13-5-7-14(8-6-13)18-17(21)19-15-9-11-16(20)12-10-15/h5-12,20H,2-4H2,1H3,(H2,18,19,21)
InChIKeyOWWWHQHIOXKPPL-UHFFFAOYSA-N
XLogP4.54
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(4-hydroxyphenyl)thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-(4-hydroxyphenyl)thiourea (CID 2621232) is 1-(4-butylphenyl)-3-(4-hydroxyphenyl)thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-(4-hydroxyphenyl)thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-(4-hydroxyphenyl)thiourea is CCCCc1ccc(NC(=S)Nc2ccc(O)cc2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(4-hydroxyphenyl)thiourea?
The InChIKey is OWWWHQHIOXKPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-2-3-4-13-5-7-14(8-6-13)18-17(21)19-15-9-11-16(20)12-10-15/h5-12,20H,2-4H2,1H3,(H2,18,19,21).
What are the key properties of 1-(4-butylphenyl)-3-(4-hydroxyphenyl)thiourea?
1-(4-butylphenyl)-3-(4-hydroxyphenyl)thiourea has a molecular weight of 300.43 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(4-hydroxyphenyl)thiourea is sourced from PubChem (CID 2621232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).