1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea

C14H8ClF5N2S — CID 53488933

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea
SMILESFc1cc(F)cc(NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C14H8ClF5N2S/c15-11-2-1-7(14(18,19)20)3-12(11)22-13(23)21-10-5-8(16)4-9(17)6-10/h1-6H,(H2,21,22,23)
InChIKeyPIXSLTRNTYHWFK-UHFFFAOYSA-N
MW366.74 g/mol
LogP5.45
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea (PubChem CID 53488933) has the molecular formula C14H8ClF5N2S and a molecular weight of 366.74 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea
PubChem CID53488933
Molecular FormulaC14H8ClF5N2S
Molecular Weight366.74 g/mol
Exact Mass366.00
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea
SMILESFc1cc(F)cc(NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C14H8ClF5N2S/c15-11-2-1-7(14(18,19)20)3-12(11)22-13(23)21-10-5-8(16)4-9(17)6-10/h1-6H,(H2,21,22,23)
InChIKeyPIXSLTRNTYHWFK-UHFFFAOYSA-N
XLogP5.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.74
LogP ≤ 55.45
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-(3,5-difluorophenyl)thiourea
CID 53488911
1-(2-chloro-5-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489485
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea
CID 5025528
1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 22752085
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)thiourea
CID 2621151
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 2731674
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 4841868
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea
CID 4134519
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 17265299
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-fluoroanilino)propanamide
CID 109037746

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea (CID 53488933) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea is Fc1cc(F)cc(NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea?
The InChIKey is PIXSLTRNTYHWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF5N2S/c15-11-2-1-7(14(18,19)20)3-12(11)22-13(23)21-10-5-8(16)4-9(17)6-10/h1-6H,(H2,21,22,23).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea has a molecular weight of 366.74 g/mol, XLogP of 5.45, 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-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea is sourced from PubChem (CID 53488933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).