1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea

C13H8ClF3N2S — CID 53488911

IUPAC1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea
SMILESFc1cc(F)cc(NC(=S)Nc2cc(F)ccc2Cl)c1
InChIInChI=1S/C13H8ClF3N2S/c14-11-2-1-7(15)6-12(11)19-13(20)18-10-4-8(16)3-9(17)5-10/h1-6H,(H2,18,19,20)
InChIKeyFBRQACLJLVKAAA-UHFFFAOYSA-N
MW316.74 g/mol
LogP4.57
Rot. Bonds2

About 1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea

1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea (PubChem CID 53488911) has the molecular formula C13H8ClF3N2S and a molecular weight of 316.74 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea
PubChem CID53488911
Molecular FormulaC13H8ClF3N2S
Molecular Weight316.74 g/mol
Exact Mass316.00
IUPAC Name1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea
SMILESFc1cc(F)cc(NC(=S)Nc2cc(F)ccc2Cl)c1
InChIInChI=1S/C13H8ClF3N2S/c14-11-2-1-7(15)6-12(11)19-13(20)18-10-4-8(16)3-9(17)5-10/h1-6H,(H2,18,19,20)
InChIKeyFBRQACLJLVKAAA-UHFFFAOYSA-N
XLogP4.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 54.57
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-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea
CID 53488933
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-4-methylphenyl)thiourea
CID 53489418
1-(2-chloro-5-fluorophenyl)-3-(4-fluoro-3-methylphenyl)thiourea
CID 53365051
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
CID 53365122
1-(2-chloro-5-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489485
1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17380627
1-(2-chloro-5-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 46924142
1-(3,4-dichlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 4225597
1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea
CID 53489361
N-(2-chloro-5-fluorophenyl)acetamide
CID 102458235
1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488914
1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea
CID 53489351

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea (CID 53488911) is 1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea is Fc1cc(F)cc(NC(=S)Nc2cc(F)ccc2Cl)c1.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea?
The InChIKey is FBRQACLJLVKAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2S/c14-11-2-1-7(15)6-12(11)19-13(20)18-10-4-8(16)3-9(17)5-10/h1-6H,(H2,18,19,20).
What are the key properties of 1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea?
1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea has a molecular weight of 316.74 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea is sourced from PubChem (CID 53488911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).