6-(4-imidazol-1-ylanilino)sulfanyl-7-methyl-1,4-dihydroquinoxaline-2,3-dione

C18H15N5O2S — CID 166464043

IUPAC6-(4-imidazol-1-ylanilino)sulfanyl-7-methyl-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1SNc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C18H15N5O2S/c1-11-8-14-15(21-18(25)17(24)20-14)9-16(11)26-22-12-2-4-13(5-3-12)23-7-6-19-10-23/h2-10,22H,1H3,(H,20,24)(H,21,25)
InChIKeyGJTPPDWMIRVASD-UHFFFAOYSA-N
MW365.42 g/mol
LogP2.83
Rot. Bonds4

About 6-(4-imidazol-1-ylanilino)sulfanyl-7-methyl-1,4-dihydroquinoxaline-2,3-dione

6-(4-imidazol-1-ylanilino)sulfanyl-7-methyl-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 166464043) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is 6-(4-imidazol-1-ylanilino)sulfanyl-7-methyl-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-(4-imidazol-1-ylanilino)sulfanyl-7-methyl-1,4-dihydroquinoxaline-2,3-dione
PubChem CID166464043
Molecular FormulaC18H15N5O2S
Molecular Weight365.42 g/mol
Exact Mass365.09
IUPAC Name6-(4-imidazol-1-ylanilino)sulfanyl-7-methyl-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1SNc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C18H15N5O2S/c1-11-8-14-15(21-18(25)17(24)20-14)9-16(11)26-22-12-2-4-13(5-3-12)23-7-6-19-10-23/h2-10,22H,1H3,(H,20,24)(H,21,25)
InChIKeyGJTPPDWMIRVASD-UHFFFAOYSA-N
XLogP2.83
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-imidazol-1-ylanilino)sulfanyl-7-methyl-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-(4-imidazol-1-ylanilino)sulfanyl-7-methyl-1,4-dihydroquinoxaline-2,3-dione (CID 166464043) is 6-(4-imidazol-1-ylanilino)sulfanyl-7-methyl-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-(4-imidazol-1-ylanilino)sulfanyl-7-methyl-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-(4-imidazol-1-ylanilino)sulfanyl-7-methyl-1,4-dihydroquinoxaline-2,3-dione is Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1SNc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 6-(4-imidazol-1-ylanilino)sulfanyl-7-methyl-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is GJTPPDWMIRVASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S/c1-11-8-14-15(21-18(25)17(24)20-14)9-16(11)26-22-12-2-4-13(5-3-12)23-7-6-19-10-23/h2-10,22H,1H3,(H,20,24)(H,21,25).
What are the key properties of 6-(4-imidazol-1-ylanilino)sulfanyl-7-methyl-1,4-dihydroquinoxaline-2,3-dione?
6-(4-imidazol-1-ylanilino)sulfanyl-7-methyl-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 365.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-imidazol-1-ylanilino)sulfanyl-7-methyl-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 166464043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).