N-carbamothioyl-2-propan-2-yloxy-6-[4-(trifluoromethyl)phenoxy]pyridine-4-carboxamide

C17H16F3N3O3S — CID 87419975

IUPACN-carbamothioyl-2-propan-2-yloxy-6-[4-(trifluoromethyl)phenoxy]pyridine-4-carboxamide
SMILESCC(C)Oc1cc(C(=O)NC(N)=S)cc(Oc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H16F3N3O3S/c1-9(2)25-13-7-10(15(24)23-16(21)27)8-14(22-13)26-12-5-3-11(4-6-12)17(18,19)20/h3-9H,1-2H3,(H3,21,23,24,27)
InChIKeyLEIPJWZIHFXLGH-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.65
Rot. Bonds5

About N-carbamothioyl-2-propan-2-yloxy-6-[4-(trifluoromethyl)phenoxy]pyridine-4-carboxamide

N-carbamothioyl-2-propan-2-yloxy-6-[4-(trifluoromethyl)phenoxy]pyridine-4-carboxamide (PubChem CID 87419975) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is N-carbamothioyl-2-propan-2-yloxy-6-[4-(trifluoromethyl)phenoxy]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-carbamothioyl-2-propan-2-yloxy-6-[4-(trifluoromethyl)phenoxy]pyridine-4-carboxamide
PubChem CID87419975
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC NameN-carbamothioyl-2-propan-2-yloxy-6-[4-(trifluoromethyl)phenoxy]pyridine-4-carboxamide
SMILESCC(C)Oc1cc(C(=O)NC(N)=S)cc(Oc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H16F3N3O3S/c1-9(2)25-13-7-10(15(24)23-16(21)27)8-14(22-13)26-12-5-3-11(4-6-12)17(18,19)20/h3-9H,1-2H3,(H3,21,23,24,27)
InChIKeyLEIPJWZIHFXLGH-UHFFFAOYSA-N
XLogP3.65
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-carbamothioyl-2-propan-2-yloxy-6-[4-(trifluoromethyl)phenoxy]pyridine-4-carboxamide?
The IUPAC name of N-carbamothioyl-2-propan-2-yloxy-6-[4-(trifluoromethyl)phenoxy]pyridine-4-carboxamide (CID 87419975) is N-carbamothioyl-2-propan-2-yloxy-6-[4-(trifluoromethyl)phenoxy]pyridine-4-carboxamide.
What is the SMILES notation for N-carbamothioyl-2-propan-2-yloxy-6-[4-(trifluoromethyl)phenoxy]pyridine-4-carboxamide?
The canonical SMILES for N-carbamothioyl-2-propan-2-yloxy-6-[4-(trifluoromethyl)phenoxy]pyridine-4-carboxamide is CC(C)Oc1cc(C(=O)NC(N)=S)cc(Oc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of N-carbamothioyl-2-propan-2-yloxy-6-[4-(trifluoromethyl)phenoxy]pyridine-4-carboxamide?
The InChIKey is LEIPJWZIHFXLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c1-9(2)25-13-7-10(15(24)23-16(21)27)8-14(22-13)26-12-5-3-11(4-6-12)17(18,19)20/h3-9H,1-2H3,(H3,21,23,24,27).
What are the key properties of N-carbamothioyl-2-propan-2-yloxy-6-[4-(trifluoromethyl)phenoxy]pyridine-4-carboxamide?
N-carbamothioyl-2-propan-2-yloxy-6-[4-(trifluoromethyl)phenoxy]pyridine-4-carboxamide has a molecular weight of 399.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamothioyl-2-propan-2-yloxy-6-[4-(trifluoromethyl)phenoxy]pyridine-4-carboxamide is sourced from PubChem (CID 87419975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).