1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea

C21H18Cl2N2O2S — CID 46229519

IUPAC1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea
SMILESOc1ccc(CN(Cc2cc(Cl)cc(Cl)c2O)C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C21H18Cl2N2O2S/c22-16-10-15(20(27)19(23)11-16)13-25(12-14-6-8-18(26)9-7-14)21(28)24-17-4-2-1-3-5-17/h1-11,26-27H,12-13H2,(H,24,28)
InChIKeyAPBCLSCKMPCKMF-UHFFFAOYSA-N
MW433.36 g/mol
LogP5.80
Rot. Bonds5

About 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea

1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea (PubChem CID 46229519) has the molecular formula C21H18Cl2N2O2S and a molecular weight of 433.36 g/mol. Its IUPAC name is 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea
PubChem CID46229519
Molecular FormulaC21H18Cl2N2O2S
Molecular Weight433.36 g/mol
Exact Mass432.05
IUPAC Name1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea
SMILESOc1ccc(CN(Cc2cc(Cl)cc(Cl)c2O)C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C21H18Cl2N2O2S/c22-16-10-15(20(27)19(23)11-16)13-25(12-14-6-8-18(26)9-7-14)21(28)24-17-4-2-1-3-5-17/h1-11,26-27H,12-13H2,(H,24,28)
InChIKeyAPBCLSCKMPCKMF-UHFFFAOYSA-N
XLogP5.80
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.36
LogP ≤ 55.80
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-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea (CID 46229519) is 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea is Oc1ccc(CN(Cc2cc(Cl)cc(Cl)c2O)C(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea?
The InChIKey is APBCLSCKMPCKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2S/c22-16-10-15(20(27)19(23)11-16)13-25(12-14-6-8-18(26)9-7-14)21(28)24-17-4-2-1-3-5-17/h1-11,26-27H,12-13H2,(H,24,28).
What are the key properties of 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea?
1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea has a molecular weight of 433.36 g/mol, XLogP of 5.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 46229519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).