1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea

C15H14ClFN2S — CID 19679918

IUPAC1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(F)cc2C)cc1Cl
InChIInChI=1S/C15H14ClFN2S/c1-9-3-5-12(8-13(9)16)18-15(20)19-14-6-4-11(17)7-10(14)2/h3-8H,1-2H3,(H2,18,19,20)
InChIKeyMTSOVBWWGSGDLW-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.90
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea

1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea (PubChem CID 19679918) has the molecular formula C15H14ClFN2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
PubChem CID19679918
Molecular FormulaC15H14ClFN2S
Molecular Weight308.81 g/mol
Exact Mass308.06
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(F)cc2C)cc1Cl
InChIInChI=1S/C15H14ClFN2S/c1-9-3-5-12(8-13(9)16)18-15(20)19-14-6-4-11(17)7-10(14)2/h3-8H,1-2H3,(H2,18,19,20)
InChIKeyMTSOVBWWGSGDLW-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-5-fluorophenyl)-3-(3-chloro-4-methylphenyl)thiourea
CID 53489418
1-(3,4-dichlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 4225597
1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679914
1-(4-chloro-2-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 46924150
1-(2-chloro-5-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 46924142
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
1-(2-chloro-5-fluorophenyl)-3-(4-fluoro-3-methylphenyl)thiourea
CID 53365051
1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea
CID 8678334
1-(3-fluoro-4-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 53489176
1-(2-bromo-4-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 46924144
1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53488982
1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17380627

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea (CID 19679918) is 1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc(F)cc2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea?
The InChIKey is MTSOVBWWGSGDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2S/c1-9-3-5-12(8-13(9)16)18-15(20)19-14-6-4-11(17)7-10(14)2/h3-8H,1-2H3,(H2,18,19,20).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea?
1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)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-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea is sourced from PubChem (CID 19679918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).