2-[(2-amino-4-pyridinyl)methylamino]-N-(4-fluorophenyl)-6-oxocyclohexene-1-carbothioamide

C19H19FN4OS — CID 118613350

IUPAC2-[(2-amino-4-pyridinyl)methylamino]-N-(4-fluorophenyl)-6-oxocyclohexene-1-carbothioamide
SMILESNc1cc(CNC2=C(C(=S)Nc3ccc(F)cc3)C(=O)CCC2)ccn1
InChIInChI=1S/C19H19FN4OS/c20-13-4-6-14(7-5-13)24-19(26)18-15(2-1-3-16(18)25)23-11-12-8-9-22-17(21)10-12/h4-10,23H,1-3,11H2,(H2,21,22)(H,24,26)
InChIKeyXNRSUOCDVAWTIP-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.34
Rot. Bonds5

About 2-[(2-amino-4-pyridinyl)methylamino]-N-(4-fluorophenyl)-6-oxocyclohexene-1-carbothioamide

2-[(2-amino-4-pyridinyl)methylamino]-N-(4-fluorophenyl)-6-oxocyclohexene-1-carbothioamide (PubChem CID 118613350) has the molecular formula C19H19FN4OS and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[(2-amino-4-pyridinyl)methylamino]-N-(4-fluorophenyl)-6-oxocyclohexene-1-carbothioamide.

Molecular Properties

Compound Name2-[(2-amino-4-pyridinyl)methylamino]-N-(4-fluorophenyl)-6-oxocyclohexene-1-carbothioamide
PubChem CID118613350
Molecular FormulaC19H19FN4OS
Molecular Weight370.45 g/mol
Exact Mass370.13
IUPAC Name2-[(2-amino-4-pyridinyl)methylamino]-N-(4-fluorophenyl)-6-oxocyclohexene-1-carbothioamide
SMILESNc1cc(CNC2=C(C(=S)Nc3ccc(F)cc3)C(=O)CCC2)ccn1
InChIInChI=1S/C19H19FN4OS/c20-13-4-6-14(7-5-13)24-19(26)18-15(2-1-3-16(18)25)23-11-12-8-9-22-17(21)10-12/h4-10,23H,1-3,11H2,(H2,21,22)(H,24,26)
InChIKeyXNRSUOCDVAWTIP-UHFFFAOYSA-N
XLogP3.34
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.34
H-Bond Donors ≤ 53
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 2-[(2-amino-4-pyridinyl)methylamino]-N-(4-fluorophenyl)-6-oxocyclohexene-1-carbothioamide?
The IUPAC name of 2-[(2-amino-4-pyridinyl)methylamino]-N-(4-fluorophenyl)-6-oxocyclohexene-1-carbothioamide (CID 118613350) is 2-[(2-amino-4-pyridinyl)methylamino]-N-(4-fluorophenyl)-6-oxocyclohexene-1-carbothioamide.
What is the SMILES notation for 2-[(2-amino-4-pyridinyl)methylamino]-N-(4-fluorophenyl)-6-oxocyclohexene-1-carbothioamide?
The canonical SMILES for 2-[(2-amino-4-pyridinyl)methylamino]-N-(4-fluorophenyl)-6-oxocyclohexene-1-carbothioamide is Nc1cc(CNC2=C(C(=S)Nc3ccc(F)cc3)C(=O)CCC2)ccn1.
What is the InChIKey of 2-[(2-amino-4-pyridinyl)methylamino]-N-(4-fluorophenyl)-6-oxocyclohexene-1-carbothioamide?
The InChIKey is XNRSUOCDVAWTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4OS/c20-13-4-6-14(7-5-13)24-19(26)18-15(2-1-3-16(18)25)23-11-12-8-9-22-17(21)10-12/h4-10,23H,1-3,11H2,(H2,21,22)(H,24,26).
What are the key properties of 2-[(2-amino-4-pyridinyl)methylamino]-N-(4-fluorophenyl)-6-oxocyclohexene-1-carbothioamide?
2-[(2-amino-4-pyridinyl)methylamino]-N-(4-fluorophenyl)-6-oxocyclohexene-1-carbothioamide has a molecular weight of 370.45 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-pyridinyl)methylamino]-N-(4-fluorophenyl)-6-oxocyclohexene-1-carbothioamide is sourced from PubChem (CID 118613350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).