1-(oxolan-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethylsulfamoyl)benzoyl]amino]thiourea

C15H19F3N4O4S2 — CID 24637164

IUPAC1-(oxolan-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethylsulfamoyl)benzoyl]amino]thiourea
SMILESO=C(NNC(=S)NCC1CCCO1)c1cccc(S(=O)(=O)NCC(F)(F)F)c1
InChIInChI=1S/C15H19F3N4O4S2/c16-15(17,18)9-20-28(24,25)12-5-1-3-10(7-12)13(23)21-22-14(27)19-8-11-4-2-6-26-11/h1,3,5,7,11,20H,2,4,6,8-9H2,(H,21,23)(H2,19,22,27)
InChIKeyGPMOMAYBSFSZCK-UHFFFAOYSA-N
MW440.47 g/mol
LogP0.82
Rot. Bonds6

About 1-(oxolan-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethylsulfamoyl)benzoyl]amino]thiourea

1-(oxolan-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethylsulfamoyl)benzoyl]amino]thiourea (PubChem CID 24637164) has the molecular formula C15H19F3N4O4S2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethylsulfamoyl)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethylsulfamoyl)benzoyl]amino]thiourea
PubChem CID24637164
Molecular FormulaC15H19F3N4O4S2
Molecular Weight440.47 g/mol
Exact Mass440.08
IUPAC Name1-(oxolan-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethylsulfamoyl)benzoyl]amino]thiourea
SMILESO=C(NNC(=S)NCC1CCCO1)c1cccc(S(=O)(=O)NCC(F)(F)F)c1
InChIInChI=1S/C15H19F3N4O4S2/c16-15(17,18)9-20-28(24,25)12-5-1-3-10(7-12)13(23)21-22-14(27)19-8-11-4-2-6-26-11/h1,3,5,7,11,20H,2,4,6,8-9H2,(H,21,23)(H2,19,22,27)
InChIKeyGPMOMAYBSFSZCK-UHFFFAOYSA-N
XLogP0.82
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 50.82
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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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethylsulfamoyl)benzoyl]amino]thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethylsulfamoyl)benzoyl]amino]thiourea (CID 24637164) is 1-(oxolan-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethylsulfamoyl)benzoyl]amino]thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethylsulfamoyl)benzoyl]amino]thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethylsulfamoyl)benzoyl]amino]thiourea is O=C(NNC(=S)NCC1CCCO1)c1cccc(S(=O)(=O)NCC(F)(F)F)c1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethylsulfamoyl)benzoyl]amino]thiourea?
The InChIKey is GPMOMAYBSFSZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O4S2/c16-15(17,18)9-20-28(24,25)12-5-1-3-10(7-12)13(23)21-22-14(27)19-8-11-4-2-6-26-11/h1,3,5,7,11,20H,2,4,6,8-9H2,(H,21,23)(H2,19,22,27).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethylsulfamoyl)benzoyl]amino]thiourea?
1-(oxolan-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethylsulfamoyl)benzoyl]amino]thiourea has a molecular weight of 440.47 g/mol, XLogP of 0.82, 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-[[3-(2,2,2-trifluoroethylsulfamoyl)benzoyl]amino]thiourea is sourced from PubChem (CID 24637164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).