N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide

C15H12FN3OS — CID 6216903

IUPACN-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide
SMILESO=C(N/N=C1\CCSc2ccc(F)cc21)c1cccnc1
InChIInChI=1S/C15H12FN3OS/c16-11-3-4-14-12(8-11)13(5-7-21-14)18-19-15(20)10-2-1-6-17-9-10/h1-4,6,8-9H,5,7H2,(H,19,20)/b18-13+
InChIKeyXAVDSVVCKLRCEM-QGOAFFKASA-N
MW301.35 g/mol
LogP2.85
Rot. Bonds2

About N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide

N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide (PubChem CID 6216903) has the molecular formula C15H12FN3OS and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide
PubChem CID6216903
Molecular FormulaC15H12FN3OS
Molecular Weight301.35 g/mol
Exact Mass301.07
IUPAC NameN-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide
SMILESO=C(N/N=C1\CCSc2ccc(F)cc21)c1cccnc1
InChIInChI=1S/C15H12FN3OS/c16-11-3-4-14-12(8-11)13(5-7-21-14)18-19-15(20)10-2-1-6-17-9-10/h1-4,6,8-9H,5,7H2,(H,19,20)/b18-13+
InChIKeyXAVDSVVCKLRCEM-QGOAFFKASA-N
XLogP2.85
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-2-thienylmethylidene]nicotinohydrazide
CID 6876295
N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide
CID 7219020
N-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide
CID 9684163
N'-[4-(methylsulfanyl)benzylidene]isonicotinohydrazide
CID 5847302
6-benzylsulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 44775716
Nicotinic acid (1-phenyl-ethylidene)-hydrazide
CID 5479583
N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]pyridine-3-carboxamide
CID 9652358
N-[(E)-(3-methylthiophen-2-yl)methylideneamino]pyridine-3-carboxamide
CID 5334275
N-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-2-carboxamide
CID 9681614
4-(pyridin-2-ylsulfanylmethyl)-2H-phthalazin-1-one
CID 2822810
5-(4-Fluorophenyl)-3-(2-thienyl)(2-pyrazolinyl) 3-pyridyl ketone
CID 3144558
N'-[2-(2-methylphenyl)sulfanylacetyl]pyridine-4-carbohydrazide
CID 25161864

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide (CID 6216903) is N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide is O=C(N/N=C1\CCSc2ccc(F)cc21)c1cccnc1.
What is the InChIKey of N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide?
The InChIKey is XAVDSVVCKLRCEM-QGOAFFKASA-N. The full InChI is InChI=1S/C15H12FN3OS/c16-11-3-4-14-12(8-11)13(5-7-21-14)18-19-15(20)10-2-1-6-17-9-10/h1-4,6,8-9H,5,7H2,(H,19,20)/b18-13+.
What are the key properties of N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide?
N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide is sourced from PubChem (CID 6216903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).