1-benzhydryl-3-(4-fluorophenyl)-1-methylthiourea

C21H19FN2S — CID 2403245

IUPAC1-benzhydryl-3-(4-fluorophenyl)-1-methylthiourea
SMILESCN(C(=S)Nc1ccc(F)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19FN2S/c1-24(21(25)23-19-14-12-18(22)13-15-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3,(H,23,25)
InChIKeyBPDRYUBYQPXATQ-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.24
Rot. Bonds4

About 1-benzhydryl-3-(4-fluorophenyl)-1-methylthiourea

1-benzhydryl-3-(4-fluorophenyl)-1-methylthiourea (PubChem CID 2403245) has the molecular formula C21H19FN2S and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-benzhydryl-3-(4-fluorophenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-benzhydryl-3-(4-fluorophenyl)-1-methylthiourea
PubChem CID2403245
Molecular FormulaC21H19FN2S
Molecular Weight350.46 g/mol
Exact Mass350.13
IUPAC Name1-benzhydryl-3-(4-fluorophenyl)-1-methylthiourea
SMILESCN(C(=S)Nc1ccc(F)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19FN2S/c1-24(21(25)23-19-14-12-18(22)13-15-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3,(H,23,25)
InChIKeyBPDRYUBYQPXATQ-UHFFFAOYSA-N
XLogP5.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(4-fluorophenyl)-1-methylthiourea?
The IUPAC name of 1-benzhydryl-3-(4-fluorophenyl)-1-methylthiourea (CID 2403245) is 1-benzhydryl-3-(4-fluorophenyl)-1-methylthiourea.
What is the SMILES notation for 1-benzhydryl-3-(4-fluorophenyl)-1-methylthiourea?
The canonical SMILES for 1-benzhydryl-3-(4-fluorophenyl)-1-methylthiourea is CN(C(=S)Nc1ccc(F)cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-(4-fluorophenyl)-1-methylthiourea?
The InChIKey is BPDRYUBYQPXATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2S/c1-24(21(25)23-19-14-12-18(22)13-15-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3,(H,23,25).
What are the key properties of 1-benzhydryl-3-(4-fluorophenyl)-1-methylthiourea?
1-benzhydryl-3-(4-fluorophenyl)-1-methylthiourea has a molecular weight of 350.46 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(4-fluorophenyl)-1-methylthiourea is sourced from PubChem (CID 2403245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).