1,1-dimethyl-3-[(E)-quinoxalin-2-ylmethylideneamino]thiourea

C12H13N5S — CID 46202547

IUPAC1,1-dimethyl-3-[(E)-quinoxalin-2-ylmethylideneamino]thiourea
SMILESCN(C)C(=S)N/N=C/c1cnc2ccccc2n1
InChIInChI=1S/C12H13N5S/c1-17(2)12(18)16-14-8-9-7-13-10-5-3-4-6-11(10)15-9/h3-8H,1-2H3,(H,16,18)/b14-8+
InChIKeyOVYWOXRCBZTDRP-RIYZIHGNSA-N
MW259.34 g/mol
LogP1.40
Rot. Bonds2

About 1,1-dimethyl-3-[(E)-quinoxalin-2-ylmethylideneamino]thiourea

1,1-dimethyl-3-[(E)-quinoxalin-2-ylmethylideneamino]thiourea (PubChem CID 46202547) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(E)-quinoxalin-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(E)-quinoxalin-2-ylmethylideneamino]thiourea
PubChem CID46202547
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name1,1-dimethyl-3-[(E)-quinoxalin-2-ylmethylideneamino]thiourea
SMILESCN(C)C(=S)N/N=C/c1cnc2ccccc2n1
InChIInChI=1S/C12H13N5S/c1-17(2)12(18)16-14-8-9-7-13-10-5-3-4-6-11(10)15-9/h3-8H,1-2H3,(H,16,18)/b14-8+
InChIKeyOVYWOXRCBZTDRP-RIYZIHGNSA-N
XLogP1.40
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 51.40
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(E)-quinoxalin-2-ylmethylideneamino]thiourea?
The IUPAC name of 1,1-dimethyl-3-[(E)-quinoxalin-2-ylmethylideneamino]thiourea (CID 46202547) is 1,1-dimethyl-3-[(E)-quinoxalin-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1,1-dimethyl-3-[(E)-quinoxalin-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1,1-dimethyl-3-[(E)-quinoxalin-2-ylmethylideneamino]thiourea is CN(C)C(=S)N/N=C/c1cnc2ccccc2n1.
What is the InChIKey of 1,1-dimethyl-3-[(E)-quinoxalin-2-ylmethylideneamino]thiourea?
The InChIKey is OVYWOXRCBZTDRP-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H13N5S/c1-17(2)12(18)16-14-8-9-7-13-10-5-3-4-6-11(10)15-9/h3-8H,1-2H3,(H,16,18)/b14-8+.
What are the key properties of 1,1-dimethyl-3-[(E)-quinoxalin-2-ylmethylideneamino]thiourea?
1,1-dimethyl-3-[(E)-quinoxalin-2-ylmethylideneamino]thiourea has a molecular weight of 259.34 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(E)-quinoxalin-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 46202547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).