1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea

C15H15ClFN3S — CID 8668793

IUPAC1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea
SMILESCc1ccc(NNC(=S)Nc2ccc(F)c(Cl)c2)c(C)c1
InChIInChI=1S/C15H15ClFN3S/c1-9-3-6-14(10(2)7-9)19-20-15(21)18-11-4-5-13(17)12(16)8-11/h3-8,19H,1-2H3,(H2,18,20,21)
InChIKeyZPZGXYLPXWFVDQ-UHFFFAOYSA-N
MW323.82 g/mol
LogP4.41
Rot. Bonds3

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

1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea (PubChem CID 8668793) has the molecular formula C15H15ClFN3S and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea
PubChem CID8668793
Molecular FormulaC15H15ClFN3S
Molecular Weight323.82 g/mol
Exact Mass323.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea
SMILESCc1ccc(NNC(=S)Nc2ccc(F)c(Cl)c2)c(C)c1
InChIInChI=1S/C15H15ClFN3S/c1-9-3-6-14(10(2)7-9)19-20-15(21)18-11-4-5-13(17)12(16)8-11/h3-8,19H,1-2H3,(H2,18,20,21)
InChIKeyZPZGXYLPXWFVDQ-UHFFFAOYSA-N
XLogP4.41
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-(2,4-dimethylanilino)thiourea
CID 8668782
1-(3-chloro-4-fluorophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
CID 53364990
1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea
CID 8617704
1-N-(3-chloro-4-fluorophenyl)-1-N'-(2,4-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981242
N-(3-chloro-4-fluorophenyl)-2,4-dimethylbenzamide
CID 969420
1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216290
N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide
CID 17370916
1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
CID 11371268
1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679918
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918687
N'-(3-chloro-4-fluorophenyl)-N-(4-methylphenyl)oxamide
CID 44998410
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea (CID 8668793) is 1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea is Cc1ccc(NNC(=S)Nc2ccc(F)c(Cl)c2)c(C)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea?
The InChIKey is ZPZGXYLPXWFVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3S/c1-9-3-6-14(10(2)7-9)19-20-15(21)18-11-4-5-13(17)12(16)8-11/h3-8,19H,1-2H3,(H2,18,20,21).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea?
1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea has a molecular weight of 323.82 g/mol, XLogP of 4.41, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea is sourced from PubChem (CID 8668793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).