4-amino-6-(4-bromophenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione

C18H12BrN3S2 — CID 90670225

IUPAC4-amino-6-(4-bromophenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione
SMILESNc1sc(=S)nc2c1cc(-c1ccc(Br)cc1)n2-c1ccccc1
InChIInChI=1S/C18H12BrN3S2/c19-12-8-6-11(7-9-12)15-10-14-16(20)24-18(23)21-17(14)22(15)13-4-2-1-3-5-13/h1-10H,20H2
InChIKeyRIXRSOAXEVJGNL-UHFFFAOYSA-N
MW414.35 g/mol
LogP5.83
Rot. Bonds2

About 4-amino-6-(4-bromophenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione

4-amino-6-(4-bromophenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione (PubChem CID 90670225) has the molecular formula C18H12BrN3S2 and a molecular weight of 414.35 g/mol. Its IUPAC name is 4-amino-6-(4-bromophenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione.

Molecular Properties

Compound Name4-amino-6-(4-bromophenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione
PubChem CID90670225
Molecular FormulaC18H12BrN3S2
Molecular Weight414.35 g/mol
Exact Mass412.97
IUPAC Name4-amino-6-(4-bromophenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione
SMILESNc1sc(=S)nc2c1cc(-c1ccc(Br)cc1)n2-c1ccccc1
InChIInChI=1S/C18H12BrN3S2/c19-12-8-6-11(7-9-12)15-10-14-16(20)24-18(23)21-17(14)22(15)13-4-2-1-3-5-13/h1-10H,20H2
InChIKeyRIXRSOAXEVJGNL-UHFFFAOYSA-N
XLogP5.83
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.35
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-bromophenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione?
The IUPAC name of 4-amino-6-(4-bromophenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione (CID 90670225) is 4-amino-6-(4-bromophenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione.
What is the SMILES notation for 4-amino-6-(4-bromophenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione?
The canonical SMILES for 4-amino-6-(4-bromophenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione is Nc1sc(=S)nc2c1cc(-c1ccc(Br)cc1)n2-c1ccccc1.
What is the InChIKey of 4-amino-6-(4-bromophenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione?
The InChIKey is RIXRSOAXEVJGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3S2/c19-12-8-6-11(7-9-12)15-10-14-16(20)24-18(23)21-17(14)22(15)13-4-2-1-3-5-13/h1-10H,20H2.
What are the key properties of 4-amino-6-(4-bromophenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione?
4-amino-6-(4-bromophenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione has a molecular weight of 414.35 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-bromophenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione is sourced from PubChem (CID 90670225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).