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

C22H27F3N6O3S — CID 175891781

IUPACtert-butyl N-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
SMILESCC(C)Oc1ccnc(C(N)=NC(=S)Nc2nccc(C(F)(F)F)c2N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H27F3N6O3S/c1-12(2)33-13-7-9-27-15(11-13)17(26)29-19(35)30-18-16(14(8-10-28-18)22(23,24)25)31(6)20(32)34-21(3,4)5/h7-12H,1-6H3,(H3,26,28,29,30,35)
InChIKeyHDCPUYOVWHOQLG-UHFFFAOYSA-N
MW512.56 g/mol
LogP4.76
Rot. Bonds5

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

tert-butyl N-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate (PubChem CID 175891781) has the molecular formula C22H27F3N6O3S and a molecular weight of 512.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
PubChem CID175891781
Molecular FormulaC22H27F3N6O3S
Molecular Weight512.56 g/mol
Exact Mass512.18
IUPAC Nametert-butyl N-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
SMILESCC(C)Oc1ccnc(C(N)=NC(=S)Nc2nccc(C(F)(F)F)c2N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H27F3N6O3S/c1-12(2)33-13-7-9-27-15(11-13)17(26)29-19(35)30-18-16(14(8-10-28-18)22(23,24)25)31(6)20(32)34-21(3,4)5/h7-12H,1-6H3,(H3,26,28,29,30,35)
InChIKeyHDCPUYOVWHOQLG-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

3-N,3-N-dimethyl-2-N-[3-[4-propan-2-yloxy-5-(trifluoromethyl)pyridin-2-yl]-1,2,4-thiadiazol-5-yl]pyridine-2,3-diamine
CID 155230283
N-methyl-N-[2-[[3-(4-propan-2-yloxypyridin-2-yl)-1,2,4-thiadiazol-5-yl]amino]-5-(trifluoromethyl)pyridin-3-yl]acetamide
CID 155230432
1-[2-(4-Ethoxy-3-fluoropyridin-2-YL)ethyl]-3-(5-methylpyridin-2-YL)thiourea
CID 9547984
US20250042890, Example 42
CID 170157337
N-(4-ethoxyphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 122176304
1-Methyl-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)pyridin-2-yl]-1-[6-(trifluoromethyl)pyridin-3-yl]urea
CID 57651711
1-[6-(2,2,2-Trifluoroethoxy)-4-(trifluoromethyl)pyridin-2-yl]-3-[6-(trifluoromethyl)pyridin-3-yl]urea
CID 57651821
Propan-2-yl 4-[[2-[[4-fluoro-6-(2-propan-2-yloxyethyl)-3-pyridinyl]amino]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 59856784
Tert-butyl 4-[4-[(3-amino-2-pyridinyl)amino]-2,6-difluorophenoxy]piperidine-1-carboxylate
CID 70949306
benzyl N-methyl-N-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]carbamate
CID 71120831
1-(6-(2-Methoxyethoxy)pyridin-3-yl)-3-((2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methyl)urea
CID 71238136
[5-(Tert-butylcarbamothioylamino)pyridin-2-yl] 4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 87882746

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate (CID 175891781) is tert-butyl N-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate is CC(C)Oc1ccnc(C(N)=NC(=S)Nc2nccc(C(F)(F)F)c2N(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate?
The InChIKey is HDCPUYOVWHOQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O3S/c1-12(2)33-13-7-9-27-15(11-13)17(26)29-19(35)30-18-16(14(8-10-28-18)22(23,24)25)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-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate?
tert-butyl N-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(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-[2-[[amino-(4-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]-4-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 175891781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).