1-[4-fluoro-3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylthiourea

C18H15F4N5O2S2 — CID 22315528

IUPAC1-[4-fluoro-3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylthiourea
SMILESCN(C(N)=S)c1ccc(F)c(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C18H15F4N5O2S2/c1-26(17(23)30)11-4-7-14(19)13(8-11)15-9-16(18(20,21)22)25-27(15)10-2-5-12(6-3-10)31(24,28)29/h2-9H,1H3,(H2,23,30)(H2,24,28,29)
InChIKeyCCHRUIHQDBDCRC-UHFFFAOYSA-N
MW473.48 g/mol
LogP3.02
Rot. Bonds4

About 1-[4-fluoro-3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylthiourea

1-[4-fluoro-3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylthiourea (PubChem CID 22315528) has the molecular formula C18H15F4N5O2S2 and a molecular weight of 473.48 g/mol. Its IUPAC name is 1-[4-fluoro-3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylthiourea.

Molecular Properties

Compound Name1-[4-fluoro-3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylthiourea
PubChem CID22315528
Molecular FormulaC18H15F4N5O2S2
Molecular Weight473.48 g/mol
Exact Mass473.06
IUPAC Name1-[4-fluoro-3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylthiourea
SMILESCN(C(N)=S)c1ccc(F)c(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C18H15F4N5O2S2/c1-26(17(23)30)11-4-7-14(19)13(8-11)15-9-16(18(20,21)22)25-27(15)10-2-5-12(6-3-10)31(24,28)29/h2-9H,1H3,(H2,23,30)(H2,24,28,29)
InChIKeyCCHRUIHQDBDCRC-UHFFFAOYSA-N
XLogP3.02
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[4-fluoro-3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylthiourea?
The IUPAC name of 1-[4-fluoro-3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylthiourea (CID 22315528) is 1-[4-fluoro-3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylthiourea.
What is the SMILES notation for 1-[4-fluoro-3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylthiourea?
The canonical SMILES for 1-[4-fluoro-3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylthiourea is CN(C(N)=S)c1ccc(F)c(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 1-[4-fluoro-3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylthiourea?
The InChIKey is CCHRUIHQDBDCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N5O2S2/c1-26(17(23)30)11-4-7-14(19)13(8-11)15-9-16(18(20,21)22)25-27(15)10-2-5-12(6-3-10)31(24,28)29/h2-9H,1H3,(H2,23,30)(H2,24,28,29).
What are the key properties of 1-[4-fluoro-3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylthiourea?
1-[4-fluoro-3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylthiourea has a molecular weight of 473.48 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-methylthiourea is sourced from PubChem (CID 22315528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).