1-[4-(pyridin-2-ylsulfamoyl)phenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea

C22H16F3N5O2S2 — CID 73346373

IUPAC1-[4-(pyridin-2-ylsulfamoyl)phenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea
SMILESO=S(=O)(Nc1ccccn1)c1ccc(NC(=S)Nc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C22H16F3N5O2S2/c23-22(24,25)14-4-9-17-18(10-12-26-19(17)13-14)29-21(33)28-15-5-7-16(8-6-15)34(31,32)30-20-3-1-2-11-27-20/h1-13H,(H,27,30)(H2,26,28,29,33)
InChIKeyWFKOMUSBHTYGQO-UHFFFAOYSA-N
MW503.53 g/mol
LogP5.26
Rot. Bonds5

About 1-[4-(pyridin-2-ylsulfamoyl)phenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea

1-[4-(pyridin-2-ylsulfamoyl)phenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea (PubChem CID 73346373) has the molecular formula C22H16F3N5O2S2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 1-[4-(pyridin-2-ylsulfamoyl)phenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea.

Molecular Properties

Compound Name1-[4-(pyridin-2-ylsulfamoyl)phenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea
PubChem CID73346373
Molecular FormulaC22H16F3N5O2S2
Molecular Weight503.53 g/mol
Exact Mass503.07
IUPAC Name1-[4-(pyridin-2-ylsulfamoyl)phenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea
SMILESO=S(=O)(Nc1ccccn1)c1ccc(NC(=S)Nc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C22H16F3N5O2S2/c23-22(24,25)14-4-9-17-18(10-12-26-19(17)13-14)29-21(33)28-15-5-7-16(8-6-15)34(31,32)30-20-3-1-2-11-27-20/h1-13H,(H,27,30)(H2,26,28,29,33)
InChIKeyWFKOMUSBHTYGQO-UHFFFAOYSA-N
XLogP5.26
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 55.26
H-Bond Donors ≤ 53
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-(pyridin-2-ylsulfamoyl)phenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea?
The IUPAC name of 1-[4-(pyridin-2-ylsulfamoyl)phenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea (CID 73346373) is 1-[4-(pyridin-2-ylsulfamoyl)phenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea.
What is the SMILES notation for 1-[4-(pyridin-2-ylsulfamoyl)phenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea?
The canonical SMILES for 1-[4-(pyridin-2-ylsulfamoyl)phenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea is O=S(=O)(Nc1ccccn1)c1ccc(NC(=S)Nc2ccnc3cc(C(F)(F)F)ccc23)cc1.
What is the InChIKey of 1-[4-(pyridin-2-ylsulfamoyl)phenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea?
The InChIKey is WFKOMUSBHTYGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2S2/c23-22(24,25)14-4-9-17-18(10-12-26-19(17)13-14)29-21(33)28-15-5-7-16(8-6-15)34(31,32)30-20-3-1-2-11-27-20/h1-13H,(H,27,30)(H2,26,28,29,33).
What are the key properties of 1-[4-(pyridin-2-ylsulfamoyl)phenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea?
1-[4-(pyridin-2-ylsulfamoyl)phenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea has a molecular weight of 503.53 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyridin-2-ylsulfamoyl)phenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]thiourea is sourced from PubChem (CID 73346373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).