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

C22H28F2N6O3S — CID 172682672

IUPACtert-butyl N-[2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(difluoromethyl)-3-pyridinyl]-N-methylcarbamate
SMILESCC(C)Oc1ccc(C(N)=NC(=S)Nc2ncc(C(F)F)cc2N(C)C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C22H28F2N6O3S/c1-12(2)32-14-7-8-15(26-11-14)18(25)28-20(34)29-19-16(9-13(10-27-19)17(23)24)30(6)21(31)33-22(3,4)5/h7-12,17H,1-6H3,(H3,25,27,28,29,34)
InChIKeyAPRUHERFLUTISX-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.68
Rot. Bonds6

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

tert-butyl N-[2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(difluoromethyl)-3-pyridinyl]-N-methylcarbamate (PubChem CID 172682672) has the molecular formula C22H28F2N6O3S and a molecular weight of 494.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(difluoromethyl)-3-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(difluoromethyl)-3-pyridinyl]-N-methylcarbamate
PubChem CID172682672
Molecular FormulaC22H28F2N6O3S
Molecular Weight494.57 g/mol
Exact Mass494.19
IUPAC Nametert-butyl N-[2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(difluoromethyl)-3-pyridinyl]-N-methylcarbamate
SMILESCC(C)Oc1ccc(C(N)=NC(=S)Nc2ncc(C(F)F)cc2N(C)C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C22H28F2N6O3S/c1-12(2)32-14-7-8-15(26-11-14)18(25)28-20(34)29-19-16(9-13(10-27-19)17(23)24)30(6)21(31)33-22(3,4)5/h7-12,17H,1-6H3,(H3,25,27,28,29,34)
InChIKeyAPRUHERFLUTISX-UHFFFAOYSA-N
XLogP4.68
TPSA114.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.68
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(difluoromethyl)-3-pyridinyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(difluoromethyl)-3-pyridinyl]-N-methylcarbamate (CID 172682672) is tert-butyl N-[2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(difluoromethyl)-3-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(difluoromethyl)-3-pyridinyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(difluoromethyl)-3-pyridinyl]-N-methylcarbamate is CC(C)Oc1ccc(C(N)=NC(=S)Nc2ncc(C(F)F)cc2N(C)C(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl N-[2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(difluoromethyl)-3-pyridinyl]-N-methylcarbamate?
The InChIKey is APRUHERFLUTISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6O3S/c1-12(2)32-14-7-8-15(26-11-14)18(25)28-20(34)29-19-16(9-13(10-27-19)17(23)24)30(6)21(31)33-22(3,4)5/h7-12,17H,1-6H3,(H3,25,27,28,29,34).
What are the key properties of tert-butyl N-[2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(difluoromethyl)-3-pyridinyl]-N-methylcarbamate?
tert-butyl N-[2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(difluoromethyl)-3-pyridinyl]-N-methylcarbamate has a molecular weight of 494.57 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-5-(difluoromethyl)-3-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 172682672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).