1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea

C18H20ClFN2S — CID 133218118

IUPAC1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
SMILESCc1ccccc1C(NC(=S)Nc1ccc(F)c(Cl)c1)C(C)C
InChIInChI=1S/C18H20ClFN2S/c1-11(2)17(14-7-5-4-6-12(14)3)22-18(23)21-13-8-9-16(20)15(19)10-13/h4-11,17H,1-3H3,(H2,21,22,23)
InChIKeyPOAHDOKXUZOCGA-UHFFFAOYSA-N
MW350.89 g/mol
LogP5.47
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea (PubChem CID 133218118) has the molecular formula C18H20ClFN2S and a molecular weight of 350.89 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
PubChem CID133218118
Molecular FormulaC18H20ClFN2S
Molecular Weight350.89 g/mol
Exact Mass350.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
SMILESCc1ccccc1C(NC(=S)Nc1ccc(F)c(Cl)c1)C(C)C
InChIInChI=1S/C18H20ClFN2S/c1-11(2)17(14-7-5-4-6-12(14)3)22-18(23)21-13-8-9-16(20)15(19)10-13/h4-11,17H,1-3H3,(H2,21,22,23)
InChIKeyPOAHDOKXUZOCGA-UHFFFAOYSA-N
XLogP5.47
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.89
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218095
1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100745592
1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745811
1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218125
1-(3-chloro-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 4584883
1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218127
1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216290
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea
CID 100744119
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide
CID 886248
1-(3-chlorophenyl)-3-[1-(2-methylphenyl)ethyl]thiourea
CID 133217013
1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745564
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746688

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea (CID 133218118) is 1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea is Cc1ccccc1C(NC(=S)Nc1ccc(F)c(Cl)c1)C(C)C.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea?
The InChIKey is POAHDOKXUZOCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2S/c1-11(2)17(14-7-5-4-6-12(14)3)22-18(23)21-13-8-9-16(20)15(19)10-13/h4-11,17H,1-3H3,(H2,21,22,23).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea has a molecular weight of 350.89 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea is sourced from PubChem (CID 133218118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).