1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea

C13H8Cl2F2N2S — CID 17380627

IUPAC1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
SMILESFc1ccc(F)c(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H8Cl2F2N2S/c14-9-3-2-8(6-10(9)15)18-13(20)19-12-5-7(16)1-4-11(12)17/h1-6H,(H2,18,19,20)
InChIKeyGZUKYGCLPZMXSK-UHFFFAOYSA-N
MW333.19 g/mol
LogP5.08
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea

1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea (PubChem CID 17380627) has the molecular formula C13H8Cl2F2N2S and a molecular weight of 333.19 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
PubChem CID17380627
Molecular FormulaC13H8Cl2F2N2S
Molecular Weight333.19 g/mol
Exact Mass331.98
IUPAC Name1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
SMILESFc1ccc(F)c(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H8Cl2F2N2S/c14-9-3-2-8(6-10(9)15)18-13(20)19-12-5-7(16)1-4-11(12)17/h1-6H,(H2,18,19,20)
InChIKeyGZUKYGCLPZMXSK-UHFFFAOYSA-N
XLogP5.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.19
LogP ≤ 55.08
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-(3,4-dichlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 4225597
1-(2-chloro-5-fluorophenyl)-3-(4-fluoro-3-methylphenyl)thiourea
CID 53365051
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-4-methylphenyl)thiourea
CID 53489418
1-(2,5-difluorophenyl)-3-phenylthiourea
CID 17263148
1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488911
1-(2,3-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17381854
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
CID 17383573
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-(2,5-difluorophenyl)-3-methylthiourea
CID 8668955
1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea
CID 53489351

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea (CID 17380627) is 1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea is Fc1ccc(F)c(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea?
The InChIKey is GZUKYGCLPZMXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F2N2S/c14-9-3-2-8(6-10(9)15)18-13(20)19-12-5-7(16)1-4-11(12)17/h1-6H,(H2,18,19,20).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea?
1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea has a molecular weight of 333.19 g/mol, XLogP of 5.08, 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-(2,5-difluorophenyl)thiourea is sourced from PubChem (CID 17380627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).