1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea

C21H19ClN2O2S — CID 46200951

IUPAC1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea
SMILESOc1ccc(CN(Cc2cccc(Cl)c2O)C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C21H19ClN2O2S/c22-19-8-4-5-16(20(19)26)14-24(13-15-9-11-18(25)12-10-15)21(27)23-17-6-2-1-3-7-17/h1-12,25-26H,13-14H2,(H,23,27)
InChIKeyUWNCZMKPXVIIEH-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.15
Rot. Bonds5

About 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea

1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea (PubChem CID 46200951) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea
PubChem CID46200951
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea
SMILESOc1ccc(CN(Cc2cccc(Cl)c2O)C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C21H19ClN2O2S/c22-19-8-4-5-16(20(19)26)14-24(13-15-9-11-18(25)12-10-15)21(27)23-17-6-2-1-3-7-17/h1-12,25-26H,13-14H2,(H,23,27)
InChIKeyUWNCZMKPXVIIEH-UHFFFAOYSA-N
XLogP5.15
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea (CID 46200951) is 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea is Oc1ccc(CN(Cc2cccc(Cl)c2O)C(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea?
The InChIKey is UWNCZMKPXVIIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c22-19-8-4-5-16(20(19)26)14-24(13-15-9-11-18(25)12-10-15)21(27)23-17-6-2-1-3-7-17/h1-12,25-26H,13-14H2,(H,23,27).
What are the key properties of 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea?
1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea has a molecular weight of 398.92 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 46200951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).