4H-1,4-benzoxazine-3-thione;bis(1,3-dihydroindole-2-thione);bis(2,4-dihydro-1H-isoquinoline-3-thione);bis(3,4-dihydro-2H-isoquinoline-1-thione);1,2-dihydropyrrole-5-thione;bis(3,4-dihydro-1H-quinoline-2-thione);bis(1,1-dioxo-4H-1λ6,4-benzothiazine-3-thione);1,1-dioxo-1,4-thiazinane-3-thione;ethane;morpholine-3-thione;oxolane-2-thione;1-oxo-4H-1λ4,4-benzothiazine-3-thione;1-oxo-1,4-thiazinane-3-thione;piperazine-2-thione;piperidine-2-thione;pyrrolidine-2-thione;bis(1H-quinoline-2-thione);thiomorpholine-3-thione

C203H311N23O11S29 — CID 159496522

About 4H-1,4-benzoxazine-3-thione;bis(1,3-dihydroindole-2-thione);bis(2,4-dihydro-1H-isoquinoline-3-thione);bis(3,4-dihydro-2H-isoquinoline-1-thione);1,2-dihydropyrrole-5-thione;bis(3,4-dihydro-1H-quinoline-2-thione);bis(1,1-dioxo-4H-1λ6,4-benzothiazine-3-thione);1,1-dioxo-1,4-thiazinane-3-thione;ethane;morpholine-3-thione;oxolane-2-thione;1-oxo-4H-1λ4,4-benzothiazine-3-thione;1-oxo-1,4-thiazinane-3-thione;piperazine-2-thione;piperidine-2-thione;pyrrolidine-2-thione;bis(1H-quinoline-2-thione);thiomorpholine-3-thione

4H-1,4-benzoxazine-3-thione;bis(1,3-dihydroindole-2-thione);bis(2,4-dihydro-1H-isoquinoline-3-thione);bis(3,4-dihydro-2H-isoquinoline-1-thione);1,2-dihydropyrrole-5-thione;bis(3,4-dihydro-1H-quinoline-2-thione);bis(1,1-dioxo-4H-1λ6,4-benzothiazine-3-thione);1,1-dioxo-1,4-thiazinane-3-thione;ethane;morpholine-3-thione;oxolane-2-thione;1-oxo-4H-1λ4,4-benzothiazine-3-thione;1-oxo-1,4-thiazinane-3-thione;piperazine-2-thione;piperidine-2-thione;pyrrolidine-2-thione;bis(1H-quinoline-2-thione);thiomorpholine-3-thione (PubChem CID 159496522) has the molecular formula C203H311N23O11S29 and a molecular weight of 4179.81 g/mol. Its IUPAC name is 4H-1,4-benzoxazine-3-thione;bis(1,3-dihydroindole-2-thione);bis(2,4-dihydro-1H-isoquinoline-3-thione);bis(3,4-dihydro-2H-isoquinoline-1-thione);1,2-dihydropyrrole-5-thione;bis(3,4-dihydro-1H-quinoline-2-thione);bis(1,1-dioxo-4H-1λ6,4-benzothiazine-3-thione);1,1-dioxo-1,4-thiazinane-3-thione;ethane;morpholine-3-thione;oxolane-2-thione;1-oxo-4H-1λ4,4-benzothiazine-3-thione;1-oxo-1,4-thiazinane-3-thione;piperazine-2-thione;piperidine-2-thione;pyrrolidine-2-thione;bis(1H-quinoline-2-thione);thiomorpholine-3-thione.

Molecular Properties

• Compound Name: 4H-1,4-benzoxazine-3-thione;bis(1,3-dihydroindole-2-thione);bis(2,4-dihydro-1H-isoquinoline-3-thione);bis(3,4-dihydro-2H-isoquinoline-1-thione);1,2-dihydropyrrole-5-thione;bis(3,4-dihydro-1H-quinoline-2-thione);bis(1,1-dioxo-4H-1λ6,4-benzothiazine-3-thione);1,1-dioxo-1,4-thiazinane-3-thione;ethane;morpholine-3-thione;oxolane-2-thione;1-oxo-4H-1λ4,4-benzothiazine-3-thione;1-oxo-1,4-thiazinane-3-thione;piperazine-2-thione;piperidine-2-thione;pyrrolidine-2-thione;bis(1H-quinoline-2-thione);thiomorpholine-3-thione
• PubChem CID: 159496522
• Molecular Formula: C203H311N23O11S29
• Molecular Weight: 4179.81 g/mol
• Exact Mass: 4174.64
• IUPAC Name: 4H-1,4-benzoxazine-3-thione;bis(1,3-dihydroindole-2-thione);bis(2,4-dihydro-1H-isoquinoline-3-thione);bis(3,4-dihydro-2H-isoquinoline-1-thione);1,2-dihydropyrrole-5-thione;bis(3,4-dihydro-1H-quinoline-2-thione);bis(1,1-dioxo-4H-1λ6,4-benzothiazine-3-thione);1,1-dioxo-1,4-thiazinane-3-thione;ethane;morpholine-3-thione;oxolane-2-thione;1-oxo-4H-1λ4,4-benzothiazine-3-thione;1-oxo-1,4-thiazinane-3-thione;piperazine-2-thione;piperidine-2-thione;pyrrolidine-2-thione;bis(1H-quinoline-2-thione);thiomorpholine-3-thione
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=S1(=O)CC(=S)Nc2ccccc21.O=S1(=O)CC(=S)Nc2ccccc21.O=S1(=O)CCNC(=S)C1.O=S1CC(=S)Nc2ccccc21.O=S1CCNC(=S)C1.S=C1C=CCN1.S=C1CCCCN1.S=C1CCCN1.S=C1CCCO1.S=C1CCc2ccccc2N1.S=C1CCc2ccccc2N1.S=C1CNCCN1.S=C1COCCN1.S=C1COc2ccccc2N1.S=C1CSCCN1.S=C1Cc2ccccc2CN1.S=C1Cc2ccccc2CN1.S=C1Cc2ccccc2N1.S=C1Cc2ccccc2N1.S=C1NCCc2ccccc21.S=C1NCCc2ccccc21.S=c1ccc2ccccc2[nH]1.S=c1ccc2ccccc2[nH]1
• InChI: InChI=1S/6C9H9NS.2C9H7NS.2C8H7NO2S2.C8H7NOS2.C8H7NOS.2C8H7NS.C5H9NS.C4H8N2S.C4H7NO2S2.C4H7NOS2.C4H7NOS.C4H7NS2.C4H7NS.C4H5NS.C4H6OS.23C2H6/c2*11-9-5-7-3-1-2-4-8(7)6-10-9;2*11-9-8-4-2-1-3-7(8)5-6-10-9;4*11-9-6-5-7-3-1-2-4-8(7)10-9;2*10-13(11)5-8(12)9-6-3-1-2-4-7(6)13;10-12-5-8(11)9-6-3-1-2-4-7(6)12;11-8-5-10-7-4-2-1-3-6(7)9-8;2*10-8-5-6-3-1-2-4-7(6)9-8;7-5-3-1-2-4-6-5;7-4-3-5-1-2-6-4;6-9(7)2-1-5-4(8)3-9;6-8-2-1-5-4(7)3-8;7-4-3-6-2-1-5-4;6-4-3-7-2-1-5-4;3*6-4-2-1-3-5-4;23*1-2/h6*1-4H,5-6H2,(H,10,11);2*1-6H,(H,10,11);2*1-4H,5H2,(H,9,12);1-4H,5H2,(H,9,11);1-4H,5H2,(H,9,11);2*1-4H,5H2,(H,9,10);1-4H2,(H,6,7);5H,1-3H2,(H,6,7);1-3H2,(H,5,8);1-3H2,(H,5,7);1-3H2,(H,5,7);1-3H2,(H,5,6);1-3H2,(H,5,6);1-2H,3H2,(H,5,6);1-3H2;23*1-2H3
• InChIKey: LYVUYSLBSALHBJ-UHFFFAOYSA-N
• XLogP: 52.70
• TPSA: 448.46 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 36
• Heavy Atoms: 266
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4179.81
LogP ≤ 5	52.70
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4H-1,4-benzoxazine-3-thione;bis(1,3-dihydroindole-2-thione);bis(2,4-dihydro-1H-isoquinoline-3-thione);bis(3,4-dihydro-2H-isoquinoline-1-thione);1,2-dihydropyrrole-5-thione;bis(3,4-dihydro-1H-quinoline-2-thione);bis(1,1-dioxo-4H-1λ6,4-benzothiazine-3-thione);1,1-dioxo-1,4-thiazinane-3-thione;ethane;morpholine-3-thione;oxolane-2-thione;1-oxo-4H-1λ4,4-benzothiazine-3-thione;1-oxo-1,4-thiazinane-3-thione;piperazine-2-thione;piperidine-2-thione;pyrrolidine-2-thione;bis(1H-quinoline-2-thione);thiomorpholine-3-thione?

The IUPAC name of 4H-1,4-benzoxazine-3-thione;bis(1,3-dihydroindole-2-thione);bis(2,4-dihydro-1H-isoquinoline-3-thione);bis(3,4-dihydro-2H-isoquinoline-1-thione);1,2-dihydropyrrole-5-thione;bis(3,4-dihydro-1H-quinoline-2-thione);bis(1,1-dioxo-4H-1λ6,4-benzothiazine-3-thione);1,1-dioxo-1,4-thiazinane-3-thione;ethane;morpholine-3-thione;oxolane-2-thione;1-oxo-4H-1λ4,4-benzothiazine-3-thione;1-oxo-1,4-thiazinane-3-thione;piperazine-2-thione;piperidine-2-thione;pyrrolidine-2-thione;bis(1H-quinoline-2-thione);thiomorpholine-3-thione (CID 159496522) is 4H-1,4-benzoxazine-3-thione;bis(1,3-dihydroindole-2-thione);bis(2,4-dihydro-1H-isoquinoline-3-thione);bis(3,4-dihydro-2H-isoquinoline-1-thione);1,2-dihydropyrrole-5-thione;bis(3,4-dihydro-1H-quinoline-2-thione);bis(1,1-dioxo-4H-1λ6,4-benzothiazine-3-thione);1,1-dioxo-1,4-thiazinane-3-thione;ethane;morpholine-3-thione;oxolane-2-thione;1-oxo-4H-1λ4,4-benzothiazine-3-thione;1-oxo-1,4-thiazinane-3-thione;piperazine-2-thione;piperidine-2-thione;pyrrolidine-2-thione;bis(1H-quinoline-2-thione);thiomorpholine-3-thione.

What is the SMILES notation for 4H-1,4-benzoxazine-3-thione;bis(1,3-dihydroindole-2-thione);bis(2,4-dihydro-1H-isoquinoline-3-thione);bis(3,4-dihydro-2H-isoquinoline-1-thione);1,2-dihydropyrrole-5-thione;bis(3,4-dihydro-1H-quinoline-2-thione);bis(1,1-dioxo-4H-1λ6,4-benzothiazine-3-thione);1,1-dioxo-1,4-thiazinane-3-thione;ethane;morpholine-3-thione;oxolane-2-thione;1-oxo-4H-1λ4,4-benzothiazine-3-thione;1-oxo-1,4-thiazinane-3-thione;piperazine-2-thione;piperidine-2-thione;pyrrolidine-2-thione;bis(1H-quinoline-2-thione);thiomorpholine-3-thione?

The canonical SMILES for 4H-1,4-benzoxazine-3-thione;bis(1,3-dihydroindole-2-thione);bis(2,4-dihydro-1H-isoquinoline-3-thione);bis(3,4-dihydro-2H-isoquinoline-1-thione);1,2-dihydropyrrole-5-thione;bis(3,4-dihydro-1H-quinoline-2-thione);bis(1,1-dioxo-4H-1λ6,4-benzothiazine-3-thione);1,1-dioxo-1,4-thiazinane-3-thione;ethane;morpholine-3-thione;oxolane-2-thione;1-oxo-4H-1λ4,4-benzothiazine-3-thione;1-oxo-1,4-thiazinane-3-thione;piperazine-2-thione;piperidine-2-thione;pyrrolidine-2-thione;bis(1H-quinoline-2-thione);thiomorpholine-3-thione is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=S1(=O)CC(=S)Nc2ccccc21.O=S1(=O)CC(=S)Nc2ccccc21.O=S1(=O)CCNC(=S)C1.O=S1CC(=S)Nc2ccccc21.O=S1CCNC(=S)C1.S=C1C=CCN1.S=C1CCCCN1.S=C1CCCN1.S=C1CCCO1.S=C1CCc2ccccc2N1.S=C1CCc2ccccc2N1.S=C1CNCCN1.S=C1COCCN1.S=C1COc2ccccc2N1.S=C1CSCCN1.S=C1Cc2ccccc2CN1.S=C1Cc2ccccc2CN1.S=C1Cc2ccccc2N1.S=C1Cc2ccccc2N1.S=C1NCCc2ccccc21.S=C1NCCc2ccccc21.S=c1ccc2ccccc2[nH]1.S=c1ccc2ccccc2[nH]1.

What is the InChIKey of 4H-1,4-benzoxazine-3-thione;bis(1,3-dihydroindole-2-thione);bis(2,4-dihydro-1H-isoquinoline-3-thione);bis(3,4-dihydro-2H-isoquinoline-1-thione);1,2-dihydropyrrole-5-thione;bis(3,4-dihydro-1H-quinoline-2-thione);bis(1,1-dioxo-4H-1λ6,4-benzothiazine-3-thione);1,1-dioxo-1,4-thiazinane-3-thione;ethane;morpholine-3-thione;oxolane-2-thione;1-oxo-4H-1λ4,4-benzothiazine-3-thione;1-oxo-1,4-thiazinane-3-thione;piperazine-2-thione;piperidine-2-thione;pyrrolidine-2-thione;bis(1H-quinoline-2-thione);thiomorpholine-3-thione?

The InChIKey is LYVUYSLBSALHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/6C9H9NS.2C9H7NS.2C8H7NO2S2.C8H7NOS2.C8H7NOS.2C8H7NS.C5H9NS.C4H8N2S.C4H7NO2S2.C4H7NOS2.C4H7NOS.C4H7NS2.C4H7NS.C4H5NS.C4H6OS.23C2H6/c2*11-9-5-7-3-1-2-4-8(7)6-10-9;2*11-9-8-4-2-1-3-7(8)5-6-10-9;4*11-9-6-5-7-3-1-2-4-8(7)10-9;2*10-13(11)5-8(12)9-6-3-1-2-4-7(6)13;10-12-5-8(11)9-6-3-1-2-4-7(6)12;11-8-5-10-7-4-2-1-3-6(7)9-8;2*10-8-5-6-3-1-2-4-7(6)9-8;7-5-3-1-2-4-6-5;7-4-3-5-1-2-6-4;6-9(7)2-1-5-4(8)3-9;6-8-2-1-5-4(7)3-8;7-4-3-6-2-1-5-4;6-4-3-7-2-1-5-4;3*6-4-2-1-3-5-4;23*1-2/h6*1-4H,5-6H2,(H,10,11);2*1-6H,(H,10,11);2*1-4H,5H2,(H,9,12);1-4H,5H2,(H,9,11);1-4H,5H2,(H,9,11);2*1-4H,5H2,(H,9,10);1-4H2,(H,6,7);5H,1-3H2,(H,6,7);1-3H2,(H,5,8);1-3H2,(H,5,7);1-3H2,(H,5,7);1-3H2,(H,5,6);1-3H2,(H,5,6);1-2H,3H2,(H,5,6);1-3H2;23*1-2H3.

What are the key properties of 4H-1,4-benzoxazine-3-thione;bis(1,3-dihydroindole-2-thione);bis(2,4-dihydro-1H-isoquinoline-3-thione);bis(3,4-dihydro-2H-isoquinoline-1-thione);1,2-dihydropyrrole-5-thione;bis(3,4-dihydro-1H-quinoline-2-thione);bis(1,1-dioxo-4H-1λ6,4-benzothiazine-3-thione);1,1-dioxo-1,4-thiazinane-3-thione;ethane;morpholine-3-thione;oxolane-2-thione;1-oxo-4H-1λ4,4-benzothiazine-3-thione;1-oxo-1,4-thiazinane-3-thione;piperazine-2-thione;piperidine-2-thione;pyrrolidine-2-thione;bis(1H-quinoline-2-thione);thiomorpholine-3-thione?

4H-1,4-benzoxazine-3-thione;bis(1,3-dihydroindole-2-thione);bis(2,4-dihydro-1H-isoquinoline-3-thione);bis(3,4-dihydro-2H-isoquinoline-1-thione);1,2-dihydropyrrole-5-thione;bis(3,4-dihydro-1H-quinoline-2-thione);bis(1,1-dioxo-4H-1λ6,4-benzothiazine-3-thione);1,1-dioxo-1,4-thiazinane-3-thione;ethane;morpholine-3-thione;oxolane-2-thione;1-oxo-4H-1λ4,4-benzothiazine-3-thione;1-oxo-1,4-thiazinane-3-thione;piperazine-2-thione;piperidine-2-thione;pyrrolidine-2-thione;bis(1H-quinoline-2-thione);thiomorpholine-3-thione has a molecular weight of 4179.81 g/mol, XLogP of 52.70, 0 rotatable bonds, 23 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4H-1,4-benzoxazine-3-thione;bis(1,3-dihydroindole-2-thione);bis(2,4-dihydro-1H-isoquinoline-3-thione);bis(3,4-dihydro-2H-isoquinoline-1-thione);1,2-dihydropyrrole-5-thione;bis(3,4-dihydro-1H-quinoline-2-thione);bis(1,1-dioxo-4H-1λ6,4-benzothiazine-3-thione);1,1-dioxo-1,4-thiazinane-3-thione;ethane;morpholine-3-thione;oxolane-2-thione;1-oxo-4H-1λ4,4-benzothiazine-3-thione;1-oxo-1,4-thiazinane-3-thione;piperazine-2-thione;piperidine-2-thione;pyrrolidine-2-thione;bis(1H-quinoline-2-thione);thiomorpholine-3-thione is sourced from PubChem (CID 159496522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).