azane;4-(2-fluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate

C18H21FN4O3S — CID 162338691

IUPACazane;4-(2-fluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate
SMILESN.O.O.[H]/N=C(\c1ccc(S)cc1)c1c(Nc2ccccc2F)cc[nH]c1=O
InChIInChI=1S/C18H14FN3OS.H3N.2H2O/c19-13-3-1-2-4-14(13)22-15-9-10-21-18(23)16(15)17(20)11-5-7-12(24)8-6-11;;;/h1-10,20,24H,(H2,21,22,23);1H3;2*1H2/b20-17+;;;
InChIKeyZAGZNQHROZGJMV-NMFZGBMOSA-N
MW392.46 g/mol
LogP2.48
Rot. Bonds4

About azane;4-(2-fluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate

azane;4-(2-fluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate (PubChem CID 162338691) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is azane;4-(2-fluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate.

Molecular Properties

Compound Nameazane;4-(2-fluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate
PubChem CID162338691
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Nameazane;4-(2-fluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate
SMILESN.O.O.[H]/N=C(\c1ccc(S)cc1)c1c(Nc2ccccc2F)cc[nH]c1=O
InChIInChI=1S/C18H14FN3OS.H3N.2H2O/c19-13-3-1-2-4-14(13)22-15-9-10-21-18(23)16(15)17(20)11-5-7-12(24)8-6-11;;;/h1-10,20,24H,(H2,21,22,23);1H3;2*1H2/b20-17+;;;
InChIKeyZAGZNQHROZGJMV-NMFZGBMOSA-N
XLogP2.48
TPSA166.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]acetonitrile
CID 136949869
2-[4-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]acetamide
CID 136949877
3-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]benzamide
CID 136997286
4-(4-amino-2,6-difluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one
CID 136997292
4-(2,6-difluoroanilino)-3-[3-(pyrrolidin-1-ylmethyl)benzenecarboximidoyl]-1H-pyridin-2-one
CID 136997296
4-(2,6-difluoroanilino)-3-[3-(3-methyl-2-oxopentyl)benzenecarboximidoyl]-1H-pyridin-2-one
CID 136997307
4-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]benzamide
CID 136997310
4-(2-fluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one
CID 136997340
4-(2,6-difluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one
CID 136997345
3-[3-(aminomethyl)benzenecarboximidoyl]-4-(2,6-difluoroanilino)-1H-pyridin-2-one
CID 136997349
4-(2,6-difluoroanilino)-3-[4-(2-oxopyrrolidin-1-yl)benzenecarboximidoyl]-1H-pyridin-2-one
CID 136997351
3-(4-sulfanylbenzenecarboximidoyl)-4-[2-(trifluoromethyl)anilino]-1H-pyridin-2-one
CID 136997374

Frequently Asked Questions

What is the IUPAC name of azane;4-(2-fluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate?
The IUPAC name of azane;4-(2-fluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate (CID 162338691) is azane;4-(2-fluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate.
What is the SMILES notation for azane;4-(2-fluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate?
The canonical SMILES for azane;4-(2-fluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate is N.O.O.[H]/N=C(\c1ccc(S)cc1)c1c(Nc2ccccc2F)cc[nH]c1=O.
What is the InChIKey of azane;4-(2-fluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate?
The InChIKey is ZAGZNQHROZGJMV-NMFZGBMOSA-N. The full InChI is InChI=1S/C18H14FN3OS.H3N.2H2O/c19-13-3-1-2-4-14(13)22-15-9-10-21-18(23)16(15)17(20)11-5-7-12(24)8-6-11;;;/h1-10,20,24H,(H2,21,22,23);1H3;2*1H2/b20-17+;;;.
What are the key properties of azane;4-(2-fluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate?
azane;4-(2-fluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate has a molecular weight of 392.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-(2-fluoroanilino)-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;dihydrate is sourced from PubChem (CID 162338691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).