1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea

C15H16N2O2S — CID 3561930

IUPAC1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea
SMILESOc1ccc(CCNC(=S)Nc2ccccc2)cc1O
InChIInChI=1S/C15H16N2O2S/c18-13-7-6-11(10-14(13)19)8-9-16-15(20)17-12-4-2-1-3-5-12/h1-7,10,18-19H,8-9H2,(H2,16,17,20)
InChIKeyGLPVPNQXDNFUJO-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.63
Rot. Bonds4

About 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea

1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea (PubChem CID 3561930) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea
PubChem CID3561930
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea
SMILESOc1ccc(CCNC(=S)Nc2ccccc2)cc1O
InChIInChI=1S/C15H16N2O2S/c18-13-7-6-11(10-14(13)19)8-9-16-15(20)17-12-4-2-1-3-5-12/h1-7,10,18-19H,8-9H2,(H2,16,17,20)
InChIKeyGLPVPNQXDNFUJO-UHFFFAOYSA-N
XLogP2.63
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 23821363
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-(2-phenylethyl)-3-pyridin-4-ylthiourea
CID 19655618
1-(3,5-difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)thiourea
CID 87655378
1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 46234716
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea
CID 104693343
2-benzamido-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 78799601
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 177308540
1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8654152

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea (CID 3561930) is 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea is Oc1ccc(CCNC(=S)Nc2ccccc2)cc1O.
What is the InChIKey of 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea?
The InChIKey is GLPVPNQXDNFUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c18-13-7-6-11(10-14(13)19)8-9-16-15(20)17-12-4-2-1-3-5-12/h1-7,10,18-19H,8-9H2,(H2,16,17,20).
What are the key properties of 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea?
1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea has a molecular weight of 288.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea is sourced from PubChem (CID 3561930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).