cesium;carbanide;S-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine

C20H21CsF3N5OS2 — CID 171087280

IUPACcesium;carbanide;S-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
SMILESNSc1ccc(Nc2ncc(C3CC(COc4nscc4C(F)(F)F)C3)cn2)cc1.[CH3-].[Cs+]
InChIInChI=1S/C19H18F3N5OS2.CH3.Cs/c20-19(21,22)16-10-29-27-17(16)28-9-11-5-12(6-11)13-7-24-18(25-8-13)26-14-1-3-15(30-23)4-2-14;;/h1-4,7-8,10-12H,5-6,9,23H2,(H,24,25,26);1H3;/q;-1;+1
InChIKeyVPYUBOBZIVZSKB-UHFFFAOYSA-N
MW601.46 g/mol
LogP2.69
Rot. Bonds7

About cesium;carbanide;S-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine

cesium;carbanide;S-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine (PubChem CID 171087280) has the molecular formula C20H21CsF3N5OS2 and a molecular weight of 601.46 g/mol. Its IUPAC name is cesium;carbanide;S-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine.

Molecular Properties

Compound Namecesium;carbanide;S-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
PubChem CID171087280
Molecular FormulaC20H21CsF3N5OS2
Molecular Weight601.46 g/mol
Exact Mass601.02
IUPAC Namecesium;carbanide;S-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
SMILESNSc1ccc(Nc2ncc(C3CC(COc4nscc4C(F)(F)F)C3)cn2)cc1.[CH3-].[Cs+]
InChIInChI=1S/C19H18F3N5OS2.CH3.Cs/c20-19(21,22)16-10-29-27-17(16)28-9-11-5-12(6-11)13-7-24-18(25-8-13)26-14-1-3-15(30-23)4-2-14;;/h1-4,7-8,10-12H,5-6,9,23H2,(H,24,25,26);1H3;/q;-1;+1
InChIKeyVPYUBOBZIVZSKB-UHFFFAOYSA-N
XLogP2.69
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cesium;carbanide;S-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine?
The IUPAC name of cesium;carbanide;S-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine (CID 171087280) is cesium;carbanide;S-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine.
What is the SMILES notation for cesium;carbanide;S-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine?
The canonical SMILES for cesium;carbanide;S-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine is NSc1ccc(Nc2ncc(C3CC(COc4nscc4C(F)(F)F)C3)cn2)cc1.[CH3-].[Cs+].
What is the InChIKey of cesium;carbanide;S-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine?
The InChIKey is VPYUBOBZIVZSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5OS2.CH3.Cs/c20-19(21,22)16-10-29-27-17(16)28-9-11-5-12(6-11)13-7-24-18(25-8-13)26-14-1-3-15(30-23)4-2-14;;/h1-4,7-8,10-12H,5-6,9,23H2,(H,24,25,26);1H3;/q;-1;+1.
What are the key properties of cesium;carbanide;S-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine?
cesium;carbanide;S-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine has a molecular weight of 601.46 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;carbanide;S-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine is sourced from PubChem (CID 171087280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).