1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea

C14H11Cl2FN2S — CID 17383573

IUPAC1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C14H11Cl2FN2S/c1-8-2-3-10(7-13(8)17)19-14(20)18-9-4-5-11(15)12(16)6-9/h2-7H,1H3,(H2,18,19,20)
InChIKeyKMISUPMWXXRIKL-UHFFFAOYSA-N
MW329.23 g/mol
LogP5.25
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea

1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea (PubChem CID 17383573) has the molecular formula C14H11Cl2FN2S and a molecular weight of 329.23 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
PubChem CID17383573
Molecular FormulaC14H11Cl2FN2S
Molecular Weight329.23 g/mol
Exact Mass328.00
IUPAC Name1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C14H11Cl2FN2S/c1-8-2-3-10(7-13(8)17)19-14(20)18-9-4-5-11(15)12(16)6-9/h2-7H,1H3,(H2,18,19,20)
InChIKeyKMISUPMWXXRIKL-UHFFFAOYSA-N
XLogP5.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.23
LogP ≤ 55.25
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-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-(3,4-dichlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 4225597
1-(2,6-dichloro-3-methylphenyl)-3-(3,4-dichlorophenyl)thiourea
CID 4150337
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
1-(3-fluoro-4-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 53489176
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-4-methylphenyl)thiourea
CID 53489418
1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17380627
(3-fluoro-4-methylphenyl)thiourea
CID 7131234
1,3-bis(4-fluoro-3-methylphenyl)thiourea
CID 53365062
1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679918
1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 970215
1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 2439903

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea (CID 17383573) is 1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea?
The InChIKey is KMISUPMWXXRIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2S/c1-8-2-3-10(7-13(8)17)19-14(20)18-9-4-5-11(15)12(16)6-9/h2-7H,1H3,(H2,18,19,20).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea?
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea has a molecular weight of 329.23 g/mol, XLogP of 5.25, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea is sourced from PubChem (CID 17383573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).