1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3-methylphenyl)methyl]-3-phenylthiourea

C22H21FN2OS — CID 46229500

IUPAC1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3-methylphenyl)methyl]-3-phenylthiourea
SMILESCc1cccc(CN(Cc2ccc(F)cc2)C(=S)Nc2ccccc2)c1O
InChIInChI=1S/C22H21FN2OS/c1-16-6-5-7-18(21(16)26)15-25(14-17-10-12-19(23)13-11-17)22(27)24-20-8-3-2-4-9-20/h2-13,26H,14-15H2,1H3,(H,24,27)
InChIKeyAQOVRLPHUSWQJQ-UHFFFAOYSA-N
MW380.49 g/mol
LogP5.24
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3-methylphenyl)methyl]-3-phenylthiourea

1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3-methylphenyl)methyl]-3-phenylthiourea (PubChem CID 46229500) has the molecular formula C22H21FN2OS and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3-methylphenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3-methylphenyl)methyl]-3-phenylthiourea
PubChem CID46229500
Molecular FormulaC22H21FN2OS
Molecular Weight380.49 g/mol
Exact Mass380.14
IUPAC Name1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3-methylphenyl)methyl]-3-phenylthiourea
SMILESCc1cccc(CN(Cc2ccc(F)cc2)C(=S)Nc2ccccc2)c1O
InChIInChI=1S/C22H21FN2OS/c1-16-6-5-7-18(21(16)26)15-25(14-17-10-12-19(23)13-11-17)22(27)24-20-8-3-2-4-9-20/h2-13,26H,14-15H2,1H3,(H,24,27)
InChIKeyAQOVRLPHUSWQJQ-UHFFFAOYSA-N
XLogP5.24
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.24
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-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3-methylphenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3-methylphenyl)methyl]-3-phenylthiourea (CID 46229500) is 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3-methylphenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3-methylphenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3-methylphenyl)methyl]-3-phenylthiourea is Cc1cccc(CN(Cc2ccc(F)cc2)C(=S)Nc2ccccc2)c1O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3-methylphenyl)methyl]-3-phenylthiourea?
The InChIKey is AQOVRLPHUSWQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2OS/c1-16-6-5-7-18(21(16)26)15-25(14-17-10-12-19(23)13-11-17)22(27)24-20-8-3-2-4-9-20/h2-13,26H,14-15H2,1H3,(H,24,27).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3-methylphenyl)methyl]-3-phenylthiourea?
1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3-methylphenyl)methyl]-3-phenylthiourea has a molecular weight of 380.49 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1-[(2-hydroxy-3-methylphenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 46229500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).