4-(4-methoxyphenyl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]piperazine-1-carbothioamide

C21H22N6OS — CID 155562377

IUPAC4-(4-methoxyphenyl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)N/N=C\c3cnc4ccccc4n3)CC2)cc1
InChIInChI=1S/C21H22N6OS/c1-28-18-8-6-17(7-9-18)26-10-12-27(13-11-26)21(29)25-23-15-16-14-22-19-4-2-3-5-20(19)24-16/h2-9,14-15H,10-13H2,1H3,(H,25,29)/b23-15-
InChIKeyBNIJUPZFPBLYCB-HAHDFKILSA-N
MW406.52 g/mol
LogP2.67
Rot. Bonds4

About 4-(4-methoxyphenyl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]piperazine-1-carbothioamide

4-(4-methoxyphenyl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]piperazine-1-carbothioamide (PubChem CID 155562377) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]piperazine-1-carbothioamide
PubChem CID155562377
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name4-(4-methoxyphenyl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)N/N=C\c3cnc4ccccc4n3)CC2)cc1
InChIInChI=1S/C21H22N6OS/c1-28-18-8-6-17(7-9-18)26-10-12-27(13-11-26)21(29)25-23-15-16-14-22-19-4-2-3-5-20(19)24-16/h2-9,14-15H,10-13H2,1H3,(H,25,29)/b23-15-
InChIKeyBNIJUPZFPBLYCB-HAHDFKILSA-N
XLogP2.67
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 4-(4-methoxyphenyl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]piperazine-1-carbothioamide?
The IUPAC name of 4-(4-methoxyphenyl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]piperazine-1-carbothioamide (CID 155562377) is 4-(4-methoxyphenyl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-methoxyphenyl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]piperazine-1-carbothioamide is COc1ccc(N2CCN(C(=S)N/N=C\c3cnc4ccccc4n3)CC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]piperazine-1-carbothioamide?
The InChIKey is BNIJUPZFPBLYCB-HAHDFKILSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-28-18-8-6-17(7-9-18)26-10-12-27(13-11-26)21(29)25-23-15-16-14-22-19-4-2-3-5-20(19)24-16/h2-9,14-15H,10-13H2,1H3,(H,25,29)/b23-15-.
What are the key properties of 4-(4-methoxyphenyl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]piperazine-1-carbothioamide?
4-(4-methoxyphenyl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]piperazine-1-carbothioamide has a molecular weight of 406.52 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]piperazine-1-carbothioamide is sourced from PubChem (CID 155562377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).