1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-sulfanylurea

C18H13Cl2F3N4OS — CID 87506247

IUPAC1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-sulfanylurea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1ccccc1)N(S)c1cccc(Cl)c1Cl
InChIInChI=1S/C18H13Cl2F3N4OS/c19-13-7-4-8-14(16(13)20)27(29)17(28)24-10-12-9-15(18(21,22)23)25-26(12)11-5-2-1-3-6-11/h1-9,29H,10H2,(H,24,28)
InChIKeyLWSTTYXWPCVIKC-UHFFFAOYSA-N
MW461.30 g/mol
LogP5.76
Rot. Bonds4

About 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-sulfanylurea

1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-sulfanylurea (PubChem CID 87506247) has the molecular formula C18H13Cl2F3N4OS and a molecular weight of 461.30 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-sulfanylurea
PubChem CID87506247
Molecular FormulaC18H13Cl2F3N4OS
Molecular Weight461.30 g/mol
Exact Mass460.01
IUPAC Name1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-sulfanylurea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1ccccc1)N(S)c1cccc(Cl)c1Cl
InChIInChI=1S/C18H13Cl2F3N4OS/c19-13-7-4-8-14(16(13)20)27(29)17(28)24-10-12-9-15(18(21,22)23)25-26(12)11-5-2-1-3-6-11/h1-9,29H,10H2,(H,24,28)
InChIKeyLWSTTYXWPCVIKC-UHFFFAOYSA-N
XLogP5.76
TPSA50.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.30
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-sulfanylurea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-sulfanylurea (CID 87506247) is 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-sulfanylurea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-sulfanylurea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-sulfanylurea is O=C(NCc1cc(C(F)(F)F)nn1-c1ccccc1)N(S)c1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-sulfanylurea?
The InChIKey is LWSTTYXWPCVIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N4OS/c19-13-7-4-8-14(16(13)20)27(29)17(28)24-10-12-9-15(18(21,22)23)25-26(12)11-5-2-1-3-6-11/h1-9,29H,10H2,(H,24,28).
What are the key properties of 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-sulfanylurea?
1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-sulfanylurea has a molecular weight of 461.30 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-sulfanylurea is sourced from PubChem (CID 87506247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).