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

C16H18N2O2S — CID 23821363

IUPAC1-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H18N2O2S/c1-11-2-5-13(6-3-11)18-16(21)17-9-8-12-4-7-14(19)15(20)10-12/h2-7,10,19-20H,8-9H2,1H3,(H2,17,18,21)
InChIKeyMNJBHGOUIKMIDY-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.94
Rot. Bonds4

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

1-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-methylphenyl)thiourea (PubChem CID 23821363) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-methylphenyl)thiourea
PubChem CID23821363
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H18N2O2S/c1-11-2-5-13(6-3-11)18-16(21)17-9-8-12-4-7-14(19)15(20)10-12/h2-7,10,19-20H,8-9H2,1H3,(H2,17,18,21)
InChIKeyMNJBHGOUIKMIDY-UHFFFAOYSA-N
XLogP2.94
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.94
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-phenylthiourea
CID 3561930
1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8001105
1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547
1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 46234716
1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100611927
1-(4-ethylphenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 8659235
1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea
CID 7988089
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 19649646
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-methylphenyl)thiourea (CID 23821363) is 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NCCc2ccc(O)c(O)c2)cc1.
What is the InChIKey of 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-methylphenyl)thiourea?
The InChIKey is MNJBHGOUIKMIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-2-5-13(6-3-11)18-16(21)17-9-8-12-4-7-14(19)15(20)10-12/h2-7,10,19-20H,8-9H2,1H3,(H2,17,18,21).
What are the key properties of 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-methylphenyl)thiourea?
1-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-methylphenyl)thiourea has a molecular weight of 302.40 g/mol, XLogP of 2.94, 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-(4-methylphenyl)thiourea is sourced from PubChem (CID 23821363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).