1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea

C15H14ClFN2S — CID 53489311

IUPAC1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)Nc1ccc(F)cc1Cl
InChIInChI=1S/C15H14ClFN2S/c1-9-4-3-5-10(2)14(9)19-15(20)18-13-7-6-11(17)8-12(13)16/h3-8H,1-2H3,(H2,18,19,20)
InChIKeyDRQPMJJZGHTNRT-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.90
Rot. Bonds2

About 1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea

1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea (PubChem CID 53489311) has the molecular formula C15H14ClFN2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea
PubChem CID53489311
Molecular FormulaC15H14ClFN2S
Molecular Weight308.81 g/mol
Exact Mass308.06
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)Nc1ccc(F)cc1Cl
InChIInChI=1S/C15H14ClFN2S/c1-9-4-3-5-10(2)14(9)19-15(20)18-13-7-6-11(17)8-12(13)16/h3-8H,1-2H3,(H2,18,19,20)
InChIKeyDRQPMJJZGHTNRT-UHFFFAOYSA-N
XLogP4.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.90
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-(2-chloro-4-fluorophenyl)-3-(2,5-dimethylphenyl)thiourea
CID 53489310
1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
CID 53365121
1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea
CID 53489351
N-(2-chloro-4-fluorophenyl)-2-(2,6-dimethylanilino)acetamide
CID 51253129
1-(4-bromo-2-chlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 19687313
1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea
CID 53489361
(2-chloro-4-fluorophenyl)thiourea
CID 28888219
1-(2-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea
CID 8669073
1-(2-chloro-5-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 46924142
1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679918
1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 53489315
N-(2,6-dimethylphenyl)-4-fluorobenzenecarbothioamide
CID 58240211

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea (CID 53489311) is 1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea is Cc1cccc(C)c1NC(=S)Nc1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea?
The InChIKey is DRQPMJJZGHTNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2S/c1-9-4-3-5-10(2)14(9)19-15(20)18-13-7-6-11(17)8-12(13)16/h3-8H,1-2H3,(H2,18,19,20).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea?
1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea has a molecular weight of 308.81 g/mol, XLogP of 4.90, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea is sourced from PubChem (CID 53489311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).