[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea

C14H10ClF3N2O2S2 — CID 90035543

IUPAC[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea
SMILESNC(=S)Nc1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H10ClF3N2O2S2/c15-12-6-5-10(7-11(12)14(16,17)18)24(21,22)9-3-1-8(2-4-9)20-13(19)23/h1-7H,(H3,19,20,23)
InChIKeyGIYUOZBEUIMMJV-UHFFFAOYSA-N
MW394.83 g/mol
LogP3.85
Rot. Bonds3

About [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea

[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea (PubChem CID 90035543) has the molecular formula C14H10ClF3N2O2S2 and a molecular weight of 394.83 g/mol. Its IUPAC name is [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea.

Molecular Properties

Compound Name[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea
PubChem CID90035543
Molecular FormulaC14H10ClF3N2O2S2
Molecular Weight394.83 g/mol
Exact Mass393.98
IUPAC Name[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea
SMILESNC(=S)Nc1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H10ClF3N2O2S2/c15-12-6-5-10(7-11(12)14(16,17)18)24(21,22)9-3-1-8(2-4-9)20-13(19)23/h1-7H,(H3,19,20,23)
InChIKeyGIYUOZBEUIMMJV-UHFFFAOYSA-N
XLogP3.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea?
The IUPAC name of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea (CID 90035543) is [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea.
What is the SMILES notation for [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea?
The canonical SMILES for [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea is NC(=S)Nc1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea?
The InChIKey is GIYUOZBEUIMMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O2S2/c15-12-6-5-10(7-11(12)14(16,17)18)24(21,22)9-3-1-8(2-4-9)20-13(19)23/h1-7H,(H3,19,20,23).
What are the key properties of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea?
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea has a molecular weight of 394.83 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea is sourced from PubChem (CID 90035543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).