tert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate

C22H27F3N6O3S — CID 172799357

IUPACtert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
SMILESCC(C)Oc1ccnc(C(N)=NC(=S)Nc2ncc(N(C)C(=O)OC(C)(C)C)cc2C(F)(F)F)c1
InChIInChI=1S/C22H27F3N6O3S/c1-12(2)33-14-7-8-27-16(10-14)17(26)29-19(35)30-18-15(22(23,24)25)9-13(11-28-18)31(6)20(32)34-21(3,4)5/h7-12H,1-6H3,(H3,26,28,29,30,35)
InChIKeyQQLNCLILDCIGOT-UHFFFAOYSA-N
MW512.56 g/mol
LogP4.76
Rot. Bonds5

About tert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate

tert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate (PubChem CID 172799357) has the molecular formula C22H27F3N6O3S and a molecular weight of 512.56 g/mol. Its IUPAC name is tert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
PubChem CID172799357
Molecular FormulaC22H27F3N6O3S
Molecular Weight512.56 g/mol
Exact Mass512.18
IUPAC Nametert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
SMILESCC(C)Oc1ccnc(C(N)=NC(=S)Nc2ncc(N(C)C(=O)OC(C)(C)C)cc2C(F)(F)F)c1
InChIInChI=1S/C22H27F3N6O3S/c1-12(2)33-14-7-8-27-16(10-14)17(26)29-19(35)30-18-15(22(23,24)25)9-13(11-28-18)31(6)20(32)34-21(3,4)5/h7-12H,1-6H3,(H3,26,28,29,30,35)
InChIKeyQQLNCLILDCIGOT-UHFFFAOYSA-N
XLogP4.76
TPSA114.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
CID 175891781
tert-butyl N-[2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(difluoromethyl)-3-pyridinyl]-N-methylcarbamate
CID 172682672
(1Z)-1-[amino-[5-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]methylidene]-3-[3-(dimethylamino)-2-pyridinyl]thiourea
CID 155230636
1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea
CID 172764645
(1Z)-1-[amino-(4-propan-2-yl-2-pyridinyl)methylidene]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea
CID 155230698
methyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate
CID 172734746
tert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
CID 155632108
tert-butyl N-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-methylcarbamate
CID 174502211
[6-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)methylidene]carbamothioyl]amino]-5-(trifluoromethyl)-3-pyridinyl] N-methylcarbamate
CID 155230175
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-propan-2-yloxypyridine-2-carboximidamide
CID 123292348
tert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 168966626
tert-butyl N-[3-[[(Z)-[amino-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-2-yl)methylidene]carbamothioyl]amino]pyrazin-2-yl]-N-methylcarbamate
CID 168731046

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate (CID 172799357) is tert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate is CC(C)Oc1ccnc(C(N)=NC(=S)Nc2ncc(N(C)C(=O)OC(C)(C)C)cc2C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate?
The InChIKey is QQLNCLILDCIGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O3S/c1-12(2)33-14-7-8-27-16(10-14)17(26)29-19(35)30-18-15(22(23,24)25)9-13(11-28-18)31(6)20(32)34-21(3,4)5/h7-12H,1-6H3,(H3,26,28,29,30,35).
What are the key properties of tert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate?
tert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate has a molecular weight of 512.56 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 172799357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).