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

C18H22N4O3S — CID 162327879

IUPAC4-anilino-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;azane;dihydrate
SMILESN.O.O.[H]/N=C(\c1ccc(S)cc1)c1c(Nc2ccccc2)cc[nH]c1=O
InChIInChI=1S/C18H15N3OS.H3N.2H2O/c19-17(12-6-8-14(23)9-7-12)16-15(10-11-20-18(16)22)21-13-4-2-1-3-5-13;;;/h1-11,19,23H,(H2,20,21,22);1H3;2*1H2/b19-17+;;;
InChIKeyJZGQRDCXDKBBDB-BBNHCHDCSA-N
MW374.47 g/mol
LogP2.34
Rot. Bonds4

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

4-anilino-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;azane;dihydrate (PubChem CID 162327879) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 4-anilino-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;azane;dihydrate.

Molecular Properties

Compound Name4-anilino-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;azane;dihydrate
PubChem CID162327879
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name4-anilino-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;azane;dihydrate
SMILESN.O.O.[H]/N=C(\c1ccc(S)cc1)c1c(Nc2ccccc2)cc[nH]c1=O
InChIInChI=1S/C18H15N3OS.H3N.2H2O/c19-17(12-6-8-14(23)9-7-12)16-15(10-11-20-18(16)22)21-13-4-2-1-3-5-13;;;/h1-11,19,23H,(H2,20,21,22);1H3;2*1H2/b19-17+;;;
InChIKeyJZGQRDCXDKBBDB-BBNHCHDCSA-N
XLogP2.34
TPSA166.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;azane;dihydrate?
The IUPAC name of 4-anilino-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;azane;dihydrate (CID 162327879) is 4-anilino-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;azane;dihydrate.
What is the SMILES notation for 4-anilino-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;azane;dihydrate?
The canonical SMILES for 4-anilino-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;azane;dihydrate is N.O.O.[H]/N=C(\c1ccc(S)cc1)c1c(Nc2ccccc2)cc[nH]c1=O.
What is the InChIKey of 4-anilino-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;azane;dihydrate?
The InChIKey is JZGQRDCXDKBBDB-BBNHCHDCSA-N. The full InChI is InChI=1S/C18H15N3OS.H3N.2H2O/c19-17(12-6-8-14(23)9-7-12)16-15(10-11-20-18(16)22)21-13-4-2-1-3-5-13;;;/h1-11,19,23H,(H2,20,21,22);1H3;2*1H2/b19-17+;;;.
What are the key properties of 4-anilino-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;azane;dihydrate?
4-anilino-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;azane;dihydrate has a molecular weight of 374.47 g/mol, XLogP of 2.34, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-(4-sulfanylbenzenecarboximidoyl)-1H-pyridin-2-one;azane;dihydrate is sourced from PubChem (CID 162327879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).