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

C21H18ClFN2OS — CID 46229498

IUPAC1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylthiourea
SMILESOc1c(Cl)cccc1CN(Cc1ccc(F)cc1)C(=S)Nc1ccccc1
InChIInChI=1S/C21H18ClFN2OS/c22-19-8-4-5-16(20(19)26)14-25(13-15-9-11-17(23)12-10-15)21(27)24-18-6-2-1-3-7-18/h1-12,26H,13-14H2,(H,24,27)
InChIKeyUERCBPIXITWGQE-UHFFFAOYSA-N
MW400.91 g/mol
LogP5.58
Rot. Bonds5

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

1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylthiourea (PubChem CID 46229498) has the molecular formula C21H18ClFN2OS and a molecular weight of 400.91 g/mol. Its IUPAC name is 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylthiourea
PubChem CID46229498
Molecular FormulaC21H18ClFN2OS
Molecular Weight400.91 g/mol
Exact Mass400.08
IUPAC Name1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylthiourea
SMILESOc1c(Cl)cccc1CN(Cc1ccc(F)cc1)C(=S)Nc1ccccc1
InChIInChI=1S/C21H18ClFN2OS/c22-19-8-4-5-16(20(19)26)14-25(13-15-9-11-17(23)12-10-15)21(27)24-18-6-2-1-3-7-18/h1-12,26H,13-14H2,(H,24,27)
InChIKeyUERCBPIXITWGQE-UHFFFAOYSA-N
XLogP5.58
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-fluorophenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylthiourea (CID 46229498) is 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylthiourea is Oc1c(Cl)cccc1CN(Cc1ccc(F)cc1)C(=S)Nc1ccccc1.
What is the InChIKey of 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylthiourea?
The InChIKey is UERCBPIXITWGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2OS/c22-19-8-4-5-16(20(19)26)14-25(13-15-9-11-17(23)12-10-15)21(27)24-18-6-2-1-3-7-18/h1-12,26H,13-14H2,(H,24,27).
What are the key properties of 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylthiourea?
1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylthiourea has a molecular weight of 400.91 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 46229498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).