1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea

C22H20ClFN2S — CID 3247846

IUPAC1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea
SMILESCC(c1ccccc1)N(Cc1ccccc1)C(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H20ClFN2S/c1-16(18-10-6-3-7-11-18)26(15-17-8-4-2-5-9-17)22(27)25-19-12-13-21(24)20(23)14-19/h2-14,16H,15H2,1H3,(H,25,27)
InChIKeyQFDRWCBZWHZTMV-UHFFFAOYSA-N
MW398.93 g/mol
LogP6.44
Rot. Bonds5

About 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea

1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea (PubChem CID 3247846) has the molecular formula C22H20ClFN2S and a molecular weight of 398.93 g/mol. Its IUPAC name is 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea
PubChem CID3247846
Molecular FormulaC22H20ClFN2S
Molecular Weight398.93 g/mol
Exact Mass398.10
IUPAC Name1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea
SMILESCC(c1ccccc1)N(Cc1ccccc1)C(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H20ClFN2S/c1-16(18-10-6-3-7-11-18)26(15-17-8-4-2-5-9-17)22(27)25-19-12-13-21(24)20(23)14-19/h2-14,16H,15H2,1H3,(H,25,27)
InChIKeyQFDRWCBZWHZTMV-UHFFFAOYSA-N
XLogP6.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8727597
1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea
CID 13018270
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
CID 8742807
1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea
CID 3380711
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803
3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea
CID 8768378
3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea
CID 8600203
[(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 8678722
methyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate
CID 55819309
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8619912
3-(3-chlorophenyl)-1-(1-phenylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42696051

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea?
The IUPAC name of 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea (CID 3247846) is 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea is CC(c1ccccc1)N(Cc1ccccc1)C(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea?
The InChIKey is QFDRWCBZWHZTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2S/c1-16(18-10-6-3-7-11-18)26(15-17-8-4-2-5-9-17)22(27)25-19-12-13-21(24)20(23)14-19/h2-14,16H,15H2,1H3,(H,25,27).
What are the key properties of 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea?
1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea has a molecular weight of 398.93 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea is sourced from PubChem (CID 3247846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).