[[(3-oxo-4H-quinoxalin-2-yl)-phenylmethylidene]amino]thiourea

C16H13N5OS — CID 3291976

IUPAC[[(3-oxo-4H-quinoxalin-2-yl)-phenylmethylidene]amino]thiourea
SMILESNC(=S)NN=C(c1ccccc1)c1nc2ccccc2[nH]c1=O
InChIInChI=1S/C16H13N5OS/c17-16(23)21-20-13(10-6-2-1-3-7-10)14-15(22)19-12-9-5-4-8-11(12)18-14/h1-9H,(H,19,22)(H3,17,21,23)
InChIKeyJGQQSZYBVGBWMA-UHFFFAOYSA-N
MW323.38 g/mol
LogP1.51
Rot. Bonds3

About [[(3-oxo-4H-quinoxalin-2-yl)-phenylmethylidene]amino]thiourea

[[(3-oxo-4H-quinoxalin-2-yl)-phenylmethylidene]amino]thiourea (PubChem CID 3291976) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is [[(3-oxo-4H-quinoxalin-2-yl)-phenylmethylidene]amino]thiourea.

Molecular Properties

Compound Name[[(3-oxo-4H-quinoxalin-2-yl)-phenylmethylidene]amino]thiourea
PubChem CID3291976
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name[[(3-oxo-4H-quinoxalin-2-yl)-phenylmethylidene]amino]thiourea
SMILESNC(=S)NN=C(c1ccccc1)c1nc2ccccc2[nH]c1=O
InChIInChI=1S/C16H13N5OS/c17-16(23)21-20-13(10-6-2-1-3-7-10)14-15(22)19-12-9-5-4-8-11(12)18-14/h1-9H,(H,19,22)(H3,17,21,23)
InChIKeyJGQQSZYBVGBWMA-UHFFFAOYSA-N
XLogP1.51
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 51.51
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(3-oxo-4H-quinoxalin-2-yl)-phenylmethylidene]amino]thiourea?
The IUPAC name of [[(3-oxo-4H-quinoxalin-2-yl)-phenylmethylidene]amino]thiourea (CID 3291976) is [[(3-oxo-4H-quinoxalin-2-yl)-phenylmethylidene]amino]thiourea.
What is the SMILES notation for [[(3-oxo-4H-quinoxalin-2-yl)-phenylmethylidene]amino]thiourea?
The canonical SMILES for [[(3-oxo-4H-quinoxalin-2-yl)-phenylmethylidene]amino]thiourea is NC(=S)NN=C(c1ccccc1)c1nc2ccccc2[nH]c1=O.
What is the InChIKey of [[(3-oxo-4H-quinoxalin-2-yl)-phenylmethylidene]amino]thiourea?
The InChIKey is JGQQSZYBVGBWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c17-16(23)21-20-13(10-6-2-1-3-7-10)14-15(22)19-12-9-5-4-8-11(12)18-14/h1-9H,(H,19,22)(H3,17,21,23).
What are the key properties of [[(3-oxo-4H-quinoxalin-2-yl)-phenylmethylidene]amino]thiourea?
[[(3-oxo-4H-quinoxalin-2-yl)-phenylmethylidene]amino]thiourea has a molecular weight of 323.38 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3-oxo-4H-quinoxalin-2-yl)-phenylmethylidene]amino]thiourea is sourced from PubChem (CID 3291976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).