methyl 2-[[5-(1-iminopropan-2-yloxy)-4-(trifluoromethyl)-2-pyridinyl]methylcarbamothioylamino]pyridine-3-carboxylate

C18H18F3N5O3S — CID 155632112

IUPACmethyl 2-[[5-(1-iminopropan-2-yloxy)-4-(trifluoromethyl)-2-pyridinyl]methylcarbamothioylamino]pyridine-3-carboxylate
SMILES[H]/N=C/C(C)Oc1cnc(CNC(=S)Nc2ncccc2C(=O)OC)cc1C(F)(F)F
InChIInChI=1S/C18H18F3N5O3S/c1-10(7-22)29-14-9-24-11(6-13(14)18(19,20)21)8-25-17(30)26-15-12(16(27)28-2)4-3-5-23-15/h3-7,9-10,22H,8H2,1-2H3,(H2,23,25,26,30)/b22-7+
InChIKeyKLNGAZZXWDNRKK-QPJQQBGISA-N
MW441.44 g/mol
LogP3.19
Rot. Bonds7

About methyl 2-[[5-(1-iminopropan-2-yloxy)-4-(trifluoromethyl)-2-pyridinyl]methylcarbamothioylamino]pyridine-3-carboxylate

methyl 2-[[5-(1-iminopropan-2-yloxy)-4-(trifluoromethyl)-2-pyridinyl]methylcarbamothioylamino]pyridine-3-carboxylate (PubChem CID 155632112) has the molecular formula C18H18F3N5O3S and a molecular weight of 441.44 g/mol. Its IUPAC name is methyl 2-[[5-(1-iminopropan-2-yloxy)-4-(trifluoromethyl)-2-pyridinyl]methylcarbamothioylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-(1-iminopropan-2-yloxy)-4-(trifluoromethyl)-2-pyridinyl]methylcarbamothioylamino]pyridine-3-carboxylate
PubChem CID155632112
Molecular FormulaC18H18F3N5O3S
Molecular Weight441.44 g/mol
Exact Mass441.11
IUPAC Namemethyl 2-[[5-(1-iminopropan-2-yloxy)-4-(trifluoromethyl)-2-pyridinyl]methylcarbamothioylamino]pyridine-3-carboxylate
SMILES[H]/N=C/C(C)Oc1cnc(CNC(=S)Nc2ncccc2C(=O)OC)cc1C(F)(F)F
InChIInChI=1S/C18H18F3N5O3S/c1-10(7-22)29-14-9-24-11(6-13(14)18(19,20)21)8-25-17(30)26-15-12(16(27)28-2)4-3-5-23-15/h3-7,9-10,22H,8H2,1-2H3,(H2,23,25,26,30)/b22-7+
InChIKeyKLNGAZZXWDNRKK-QPJQQBGISA-N
XLogP3.19
TPSA109.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[5-(1-iminopropan-2-yloxy)-4-(trifluoromethyl)-2-pyridinyl]methylcarbamothioylamino]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]pyridine-3-carboxylate
CID 11673668
methyl 2-[(2-methoxy-2-methylpropyl)amino]pyridine-3-carboxylate
CID 104695550
methyl 2-(1-methoxypropan-2-ylamino)pyridine-3-carboxylate
CID 60722314
methyl 2-(trifluoromethyl)pyridine-3-carboxylate;dihydrochloride
CID 141197629
methyl 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carboxylate
CID 79247382
methyl 2-[(3-hydroxy-2-methylpropyl)amino]pyridine-3-carboxylate
CID 65034793
methyl 2-[[amino-(5-propan-2-yloxy-2-pyridinyl)methylidene]carbamothioylamino]pyridine-3-carboxylate
CID 172734746
methyl 2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxylate
CID 60724684
methyl 2-[4-(1-hydroxy-2-methylpropyl)anilino]pyridine-3-carboxylate
CID 22603043
ethyl 2-[[(2S)-1-hydroxypropan-2-yl]carbamothioylamino]pyridine-3-carboxylate
CID 10802926
methyl 2-(2,2-dimethoxyethylamino)pyridine-3-carboxylate
CID 107389941
methyl 2-(trimethylsilylamino)pyridine-3-carboxylate
CID 15121306

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(1-iminopropan-2-yloxy)-4-(trifluoromethyl)-2-pyridinyl]methylcarbamothioylamino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[5-(1-iminopropan-2-yloxy)-4-(trifluoromethyl)-2-pyridinyl]methylcarbamothioylamino]pyridine-3-carboxylate (CID 155632112) is methyl 2-[[5-(1-iminopropan-2-yloxy)-4-(trifluoromethyl)-2-pyridinyl]methylcarbamothioylamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-(1-iminopropan-2-yloxy)-4-(trifluoromethyl)-2-pyridinyl]methylcarbamothioylamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[5-(1-iminopropan-2-yloxy)-4-(trifluoromethyl)-2-pyridinyl]methylcarbamothioylamino]pyridine-3-carboxylate is [H]/N=C/C(C)Oc1cnc(CNC(=S)Nc2ncccc2C(=O)OC)cc1C(F)(F)F.
What is the InChIKey of methyl 2-[[5-(1-iminopropan-2-yloxy)-4-(trifluoromethyl)-2-pyridinyl]methylcarbamothioylamino]pyridine-3-carboxylate?
The InChIKey is KLNGAZZXWDNRKK-QPJQQBGISA-N. The full InChI is InChI=1S/C18H18F3N5O3S/c1-10(7-22)29-14-9-24-11(6-13(14)18(19,20)21)8-25-17(30)26-15-12(16(27)28-2)4-3-5-23-15/h3-7,9-10,22H,8H2,1-2H3,(H2,23,25,26,30)/b22-7+.
What are the key properties of methyl 2-[[5-(1-iminopropan-2-yloxy)-4-(trifluoromethyl)-2-pyridinyl]methylcarbamothioylamino]pyridine-3-carboxylate?
methyl 2-[[5-(1-iminopropan-2-yloxy)-4-(trifluoromethyl)-2-pyridinyl]methylcarbamothioylamino]pyridine-3-carboxylate has a molecular weight of 441.44 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(1-iminopropan-2-yloxy)-4-(trifluoromethyl)-2-pyridinyl]methylcarbamothioylamino]pyridine-3-carboxylate is sourced from PubChem (CID 155632112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).