1-(oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea

C20H21F3N4O4S2 — CID 3325428

IUPAC1-(oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea
SMILESO=C(NNC(=S)NCC1CCCO1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H21F3N4O4S2/c21-20(22,23)14-3-1-4-15(11-14)27-33(29,30)17-8-6-13(7-9-17)18(28)25-26-19(32)24-12-16-5-2-10-31-16/h1,3-4,6-9,11,16,27H,2,5,10,12H2,(H,25,28)(H2,24,26,32)
InChIKeyMYICDCYHQOOYRF-UHFFFAOYSA-N
MW502.54 g/mol
LogP2.79
Rot. Bonds6

About 1-(oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea

1-(oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea (PubChem CID 3325428) has the molecular formula C20H21F3N4O4S2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea
PubChem CID3325428
Molecular FormulaC20H21F3N4O4S2
Molecular Weight502.54 g/mol
Exact Mass502.10
IUPAC Name1-(oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea
SMILESO=C(NNC(=S)NCC1CCCO1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H21F3N4O4S2/c21-20(22,23)14-3-1-4-15(11-14)27-33(29,30)17-8-6-13(7-9-17)18(28)25-26-19(32)24-12-16-5-2-10-31-16/h1,3-4,6-9,11,16,27H,2,5,10,12H2,(H,25,28)(H2,24,26,32)
InChIKeyMYICDCYHQOOYRF-UHFFFAOYSA-N
XLogP2.79
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 3169071
1-Ethyl-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea
CID 4440764
1-[(2-Fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4552419
1-Ethyl-3-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]thiourea
CID 5192886
1-[[3-[(4-Fluorophenyl)sulfamoyl]-4-methylbenzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 5198611
1-Ethyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
CID 7977563
1-[[4-[(2-Fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea
CID 7978115
1-(2-Fluorophenyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]thiourea
CID 24412878
1-(Oxolan-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethylsulfamoyl)benzoyl]amino]thiourea
CID 24637164
N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 25331471
N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 25331472
N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 25331473

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea (CID 3325428) is 1-(oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea is O=C(NNC(=S)NCC1CCCO1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea?
The InChIKey is MYICDCYHQOOYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O4S2/c21-20(22,23)14-3-1-4-15(11-14)27-33(29,30)17-8-6-13(7-9-17)18(28)25-26-19(32)24-12-16-5-2-10-31-16/h1,3-4,6-9,11,16,27H,2,5,10,12H2,(H,25,28)(H2,24,26,32).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea?
1-(oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea has a molecular weight of 502.54 g/mol, XLogP of 2.79, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-[[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]thiourea is sourced from PubChem (CID 3325428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).