(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6R)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;dichloromethane;molecular hydrogen;hydroiodide

C55H83Br4Cl2IN12O14S8 — CID 158415236

About (5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6R)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;dichloromethane;molecular hydrogen;hydroiodide

(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6R)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;dichloromethane;molecular hydrogen;hydroiodide (PubChem CID 158415236) has the molecular formula C55H83Br4Cl2IN12O14S8 and a molecular weight of 1910.30 g/mol. Its IUPAC name is (5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6R)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;dichloromethane;molecular hydrogen;hydroiodide.

Molecular Properties

• Compound Name: (5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6R)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;dichloromethane;molecular hydrogen;hydroiodide
• PubChem CID: 158415236
• Molecular Formula: C55H83Br4Cl2IN12O14S8
• Molecular Weight: 1910.30 g/mol
• Exact Mass: 1903.91
• IUPAC Name: (5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6R)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;dichloromethane;molecular hydrogen;hydroiodide
• SMILES: CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(Br)cs2)CS1(=O)=O.C[C@@H]1[C@@](C)(c2cc(Br)cs2)N=C(NC(=O)OC(C)(C)C)N(C)S1(=O)=O.C[C@H]1[C@@](C)(c2cc(Br)cs2)N=C(N)N(C)S1(=O)=O.C[C@H]1[C@@](C)(c2cc(Br)cs2)N=C(NC(=O)OC(C)(C)C)N(C)S1(=O)=O.ClCCl.I.[H][H]
• InChI: InChI=1S/2C15H22BrN3O4S2.C14H20BrN3O4S2.C10H14BrN3O2S2.CH2Cl2.HI.H2/c2*1-9-15(5,11-7-10(16)8-24-11)18-12(19(6)25(9,21)22)17-13(20)23-14(2,3)4;1-13(2,3)22-12(19)16-11-17-14(4,8-24(20,21)18(11)5)10-6-9(15)7-23-10;1-6-10(2,8-4-7(11)5-17-8)13-9(12)14(3)18(6,15)16;2-1-3;;/h2*7-9H,1-6H3,(H,17,18,20);6-7H,8H2,1-5H3,(H,16,17,19);4-6H,1-3H3,(H2,12,13);1H2;2*1H/t9-,15+;9-,15-;14-;6-,10-;;;/m1000.../s1
• InChIKey: NBRRYWCOELKMNN-CADYYYIVSA-N
• XLogP: 13.41
• TPSA: 339.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 4
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1910.30
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6R)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;dichloromethane;molecular hydrogen;hydroiodide?

The IUPAC name of (5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6R)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;dichloromethane;molecular hydrogen;hydroiodide (CID 158415236) is (5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6R)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;dichloromethane;molecular hydrogen;hydroiodide.

What is the SMILES notation for (5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6R)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;dichloromethane;molecular hydrogen;hydroiodide?

The canonical SMILES for (5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6R)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;dichloromethane;molecular hydrogen;hydroiodide is CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(Br)cs2)CS1(=O)=O.C[C@@H]1[C@@](C)(c2cc(Br)cs2)N=C(NC(=O)OC(C)(C)C)N(C)S1(=O)=O.C[C@H]1[C@@](C)(c2cc(Br)cs2)N=C(N)N(C)S1(=O)=O.C[C@H]1[C@@](C)(c2cc(Br)cs2)N=C(NC(=O)OC(C)(C)C)N(C)S1(=O)=O.ClCCl.I.[H][H].

What is the InChIKey of (5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6R)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;dichloromethane;molecular hydrogen;hydroiodide?

The InChIKey is NBRRYWCOELKMNN-CADYYYIVSA-N. The full InChI is InChI=1S/2C15H22BrN3O4S2.C14H20BrN3O4S2.C10H14BrN3O2S2.CH2Cl2.HI.H2/c2*1-9-15(5,11-7-10(16)8-24-11)18-12(19(6)25(9,21)22)17-13(20)23-14(2,3)4;1-13(2,3)22-12(19)16-11-17-14(4,8-24(20,21)18(11)5)10-6-9(15)7-23-10;1-6-10(2,8-4-7(11)5-17-8)13-9(12)14(3)18(6,15)16;2-1-3;;/h2*7-9H,1-6H3,(H,17,18,20);6-7H,8H2,1-5H3,(H,16,17,19);4-6H,1-3H3,(H2,12,13);1H2;2*1H/t9-,15+;9-,15-;14-;6-,10-;;;/m1000.../s1.

What are the key properties of (5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6R)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;dichloromethane;molecular hydrogen;hydroiodide?

(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6R)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;dichloromethane;molecular hydrogen;hydroiodide has a molecular weight of 1910.30 g/mol, XLogP of 13.41, 4 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6R)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;dichloromethane;molecular hydrogen;hydroiodide is sourced from PubChem (CID 158415236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).