11-(iodomethyl)-4,5,10-trimethyl-6-thia-10-thionia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one;bis(molecular iodine);iodide

C12H14I6N2OS2 — CID 21235675

IUPAC11-(iodomethyl)-4,5,10-trimethyl-6-thia-10-thionia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one;bis(molecular iodine);iodide
SMILESCc1sc2nc3n(c(=O)c2c1C)CC(CI)[S+]3C.II.II.[I-]
InChIInChI=1S/C12H14IN2OS2.2I2.HI/c1-6-7(2)17-10-9(6)11(16)15-5-8(4-13)18(3)12(15)14-10;2*1-2;/h8H,4-5H2,1-3H3;;;1H/q+1;;;/p-1
InChIKeyIUGSREBGRMILRP-UHFFFAOYSA-M
MW1027.81 g/mol
LogP3.05
Rot. Bonds1

About 11-(iodomethyl)-4,5,10-trimethyl-6-thia-10-thionia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one;bis(molecular iodine);iodide

11-(iodomethyl)-4,5,10-trimethyl-6-thia-10-thionia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one;bis(molecular iodine);iodide (PubChem CID 21235675) has the molecular formula C12H14I6N2OS2 and a molecular weight of 1027.81 g/mol. Its IUPAC name is 11-(iodomethyl)-4,5,10-trimethyl-6-thia-10-thionia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one;bis(molecular iodine);iodide.

Molecular Properties

Compound Name11-(iodomethyl)-4,5,10-trimethyl-6-thia-10-thionia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one;bis(molecular iodine);iodide
PubChem CID21235675
Molecular FormulaC12H14I6N2OS2
Molecular Weight1027.81 g/mol
Exact Mass1027.48
IUPAC Name11-(iodomethyl)-4,5,10-trimethyl-6-thia-10-thionia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one;bis(molecular iodine);iodide
SMILESCc1sc2nc3n(c(=O)c2c1C)CC(CI)[S+]3C.II.II.[I-]
InChIInChI=1S/C12H14IN2OS2.2I2.HI/c1-6-7(2)17-10-9(6)11(16)15-5-8(4-13)18(3)12(15)14-10;2*1-2;/h8H,4-5H2,1-3H3;;;1H/q+1;;;/p-1
InChIKeyIUGSREBGRMILRP-UHFFFAOYSA-M
XLogP3.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001027.81
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 11-(iodomethyl)-4,5,10-trimethyl-6-thia-10-thionia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one;bis(molecular iodine);iodide with MolForge

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Related Compounds

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3-cyclopropyl-2-[(5-hydroxypentylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
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2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
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3-butyl-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
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3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
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(10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 27102372
2-(diethylaminomethyl)-5,6-dimethyl-3-(2-morpholin-4-ylethyl)thieno[2,3-d]pyrimidin-4-one
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4,5,12-trimethyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
CID 101122728
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
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Frequently Asked Questions

What is the IUPAC name of 11-(iodomethyl)-4,5,10-trimethyl-6-thia-10-thionia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one;bis(molecular iodine);iodide?
The IUPAC name of 11-(iodomethyl)-4,5,10-trimethyl-6-thia-10-thionia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one;bis(molecular iodine);iodide (CID 21235675) is 11-(iodomethyl)-4,5,10-trimethyl-6-thia-10-thionia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one;bis(molecular iodine);iodide.
What is the SMILES notation for 11-(iodomethyl)-4,5,10-trimethyl-6-thia-10-thionia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one;bis(molecular iodine);iodide?
The canonical SMILES for 11-(iodomethyl)-4,5,10-trimethyl-6-thia-10-thionia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one;bis(molecular iodine);iodide is Cc1sc2nc3n(c(=O)c2c1C)CC(CI)[S+]3C.II.II.[I-].
What is the InChIKey of 11-(iodomethyl)-4,5,10-trimethyl-6-thia-10-thionia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one;bis(molecular iodine);iodide?
The InChIKey is IUGSREBGRMILRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14IN2OS2.2I2.HI/c1-6-7(2)17-10-9(6)11(16)15-5-8(4-13)18(3)12(15)14-10;2*1-2;/h8H,4-5H2,1-3H3;;;1H/q+1;;;/p-1.
What are the key properties of 11-(iodomethyl)-4,5,10-trimethyl-6-thia-10-thionia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one;bis(molecular iodine);iodide?
11-(iodomethyl)-4,5,10-trimethyl-6-thia-10-thionia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one;bis(molecular iodine);iodide has a molecular weight of 1027.81 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(iodomethyl)-4,5,10-trimethyl-6-thia-10-thionia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one;bis(molecular iodine);iodide is sourced from PubChem (CID 21235675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).