1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea

C15H14F2N2OS — CID 87655378

IUPAC1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea
SMILESOc1c(F)cc(NC(=S)NCCc2ccccc2)cc1F
InChIInChI=1S/C15H14F2N2OS/c16-12-8-11(9-13(17)14(12)20)19-15(21)18-7-6-10-4-2-1-3-5-10/h1-5,8-9,20H,6-7H2,(H2,18,19,21)
InChIKeyJNWWTLYWQWBFHT-UHFFFAOYSA-N
MW308.35 g/mol
LogP3.20
Rot. Bonds4

About 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea

1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea (PubChem CID 87655378) has the molecular formula C15H14F2N2OS and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea
PubChem CID87655378
Molecular FormulaC15H14F2N2OS
Molecular Weight308.35 g/mol
Exact Mass308.08
IUPAC Name1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea
SMILESOc1c(F)cc(NC(=S)NCCc2ccccc2)cc1F
InChIInChI=1S/C15H14F2N2OS/c16-12-8-11(9-13(17)14(12)20)19-15(21)18-7-6-10-4-2-1-3-5-10/h1-5,8-9,20H,6-7H2,(H2,18,19,21)
InChIKeyJNWWTLYWQWBFHT-UHFFFAOYSA-N
XLogP3.20
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.20
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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Related Compounds

1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87654545
1-(2-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 2298907
1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8654152
1-(2-phenylethyl)-3-pyridin-4-ylthiourea
CID 19655618
1-(3-fluoro-4-hydroxyphenyl)-3-(2-phenylethyl)urea
CID 69008943
1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea
CID 3561930
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 8669067
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8001105
1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
CID 2171228
1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87654754

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea (CID 87655378) is 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea is Oc1c(F)cc(NC(=S)NCCc2ccccc2)cc1F.
What is the InChIKey of 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea?
The InChIKey is JNWWTLYWQWBFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2OS/c16-12-8-11(9-13(17)14(12)20)19-15(21)18-7-6-10-4-2-1-3-5-10/h1-5,8-9,20H,6-7H2,(H2,18,19,21).
What are the key properties of 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea?
1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea has a molecular weight of 308.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 87655378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).