6-benzyl-2-methyl-4H-1,4-benzoxazine-3-thione;6-chloro-2-methyl-7-nitro-4H-1,4-benzoxazine-3-thione;8-chloro-2-methyl-6-nitro-4H-1,4-benzoxazine-3-thione;2-methyl-5-nitro-4H-1,4-benzoxazine-3-thione

C43H37Cl2N7O10S4 — CID 161168903

About 6-benzyl-2-methyl-4H-1,4-benzoxazine-3-thione;6-chloro-2-methyl-7-nitro-4H-1,4-benzoxazine-3-thione;8-chloro-2-methyl-6-nitro-4H-1,4-benzoxazine-3-thione;2-methyl-5-nitro-4H-1,4-benzoxazine-3-thione

6-benzyl-2-methyl-4H-1,4-benzoxazine-3-thione;6-chloro-2-methyl-7-nitro-4H-1,4-benzoxazine-3-thione;8-chloro-2-methyl-6-nitro-4H-1,4-benzoxazine-3-thione;2-methyl-5-nitro-4H-1,4-benzoxazine-3-thione (PubChem CID 161168903) has the molecular formula C43H37Cl2N7O10S4 and a molecular weight of 1010.98 g/mol. Its IUPAC name is 6-benzyl-2-methyl-4H-1,4-benzoxazine-3-thione;6-chloro-2-methyl-7-nitro-4H-1,4-benzoxazine-3-thione;8-chloro-2-methyl-6-nitro-4H-1,4-benzoxazine-3-thione;2-methyl-5-nitro-4H-1,4-benzoxazine-3-thione.

Molecular Properties

• Compound Name: 6-benzyl-2-methyl-4H-1,4-benzoxazine-3-thione;6-chloro-2-methyl-7-nitro-4H-1,4-benzoxazine-3-thione;8-chloro-2-methyl-6-nitro-4H-1,4-benzoxazine-3-thione;2-methyl-5-nitro-4H-1,4-benzoxazine-3-thione
• PubChem CID: 161168903
• Molecular Formula: C43H37Cl2N7O10S4
• Molecular Weight: 1010.98 g/mol
• Exact Mass: 1009.09
• IUPAC Name: 6-benzyl-2-methyl-4H-1,4-benzoxazine-3-thione;6-chloro-2-methyl-7-nitro-4H-1,4-benzoxazine-3-thione;8-chloro-2-methyl-6-nitro-4H-1,4-benzoxazine-3-thione;2-methyl-5-nitro-4H-1,4-benzoxazine-3-thione
• SMILES: CC1Oc2c(Cl)cc([N+](=O)[O-])cc2NC1=S.CC1Oc2cc([N+](=O)[O-])c(Cl)cc2NC1=S.CC1Oc2ccc(Cc3ccccc3)cc2NC1=S.CC1Oc2cccc([N+](=O)[O-])c2NC1=S
• InChI: InChI=1S/C16H15NOS.2C9H7ClN2O3S.C9H8N2O3S/c1-11-16(19)17-14-10-13(7-8-15(14)18-11)9-12-5-3-2-4-6-12;1-4-9(16)11-6-2-5(10)7(12(13)14)3-8(6)15-4;1-4-9(16)11-7-3-5(12(13)14)2-6(10)8(7)15-4;1-5-9(15)10-8-6(11(12)13)3-2-4-7(8)14-5/h2-8,10-11H,9H2,1H3,(H,17,19);2*2-4H,1H3,(H,11,16);2-5H,1H3,(H,10,15)
• InChIKey: UQXNSNRDBGPFGR-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 214.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.98
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-methyl-4H-1,4-benzoxazine-3-thione;6-chloro-2-methyl-7-nitro-4H-1,4-benzoxazine-3-thione;8-chloro-2-methyl-6-nitro-4H-1,4-benzoxazine-3-thione;2-methyl-5-nitro-4H-1,4-benzoxazine-3-thione?

The IUPAC name of 6-benzyl-2-methyl-4H-1,4-benzoxazine-3-thione;6-chloro-2-methyl-7-nitro-4H-1,4-benzoxazine-3-thione;8-chloro-2-methyl-6-nitro-4H-1,4-benzoxazine-3-thione;2-methyl-5-nitro-4H-1,4-benzoxazine-3-thione (CID 161168903) is 6-benzyl-2-methyl-4H-1,4-benzoxazine-3-thione;6-chloro-2-methyl-7-nitro-4H-1,4-benzoxazine-3-thione;8-chloro-2-methyl-6-nitro-4H-1,4-benzoxazine-3-thione;2-methyl-5-nitro-4H-1,4-benzoxazine-3-thione.

What is the SMILES notation for 6-benzyl-2-methyl-4H-1,4-benzoxazine-3-thione;6-chloro-2-methyl-7-nitro-4H-1,4-benzoxazine-3-thione;8-chloro-2-methyl-6-nitro-4H-1,4-benzoxazine-3-thione;2-methyl-5-nitro-4H-1,4-benzoxazine-3-thione?

The canonical SMILES for 6-benzyl-2-methyl-4H-1,4-benzoxazine-3-thione;6-chloro-2-methyl-7-nitro-4H-1,4-benzoxazine-3-thione;8-chloro-2-methyl-6-nitro-4H-1,4-benzoxazine-3-thione;2-methyl-5-nitro-4H-1,4-benzoxazine-3-thione is CC1Oc2c(Cl)cc([N+](=O)[O-])cc2NC1=S.CC1Oc2cc([N+](=O)[O-])c(Cl)cc2NC1=S.CC1Oc2ccc(Cc3ccccc3)cc2NC1=S.CC1Oc2cccc([N+](=O)[O-])c2NC1=S.

What is the InChIKey of 6-benzyl-2-methyl-4H-1,4-benzoxazine-3-thione;6-chloro-2-methyl-7-nitro-4H-1,4-benzoxazine-3-thione;8-chloro-2-methyl-6-nitro-4H-1,4-benzoxazine-3-thione;2-methyl-5-nitro-4H-1,4-benzoxazine-3-thione?

The InChIKey is UQXNSNRDBGPFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS.2C9H7ClN2O3S.C9H8N2O3S/c1-11-16(19)17-14-10-13(7-8-15(14)18-11)9-12-5-3-2-4-6-12;1-4-9(16)11-6-2-5(10)7(12(13)14)3-8(6)15-4;1-4-9(16)11-7-3-5(12(13)14)2-6(10)8(7)15-4;1-5-9(15)10-8-6(11(12)13)3-2-4-7(8)14-5/h2-8,10-11H,9H2,1H3,(H,17,19);2*2-4H,1H3,(H,11,16);2-5H,1H3,(H,10,15).

What are the key properties of 6-benzyl-2-methyl-4H-1,4-benzoxazine-3-thione;6-chloro-2-methyl-7-nitro-4H-1,4-benzoxazine-3-thione;8-chloro-2-methyl-6-nitro-4H-1,4-benzoxazine-3-thione;2-methyl-5-nitro-4H-1,4-benzoxazine-3-thione?

6-benzyl-2-methyl-4H-1,4-benzoxazine-3-thione;6-chloro-2-methyl-7-nitro-4H-1,4-benzoxazine-3-thione;8-chloro-2-methyl-6-nitro-4H-1,4-benzoxazine-3-thione;2-methyl-5-nitro-4H-1,4-benzoxazine-3-thione has a molecular weight of 1010.98 g/mol, XLogP of 11.45, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-2-methyl-4H-1,4-benzoxazine-3-thione;6-chloro-2-methyl-7-nitro-4H-1,4-benzoxazine-3-thione;8-chloro-2-methyl-6-nitro-4H-1,4-benzoxazine-3-thione;2-methyl-5-nitro-4H-1,4-benzoxazine-3-thione is sourced from PubChem (CID 161168903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).