1-[bis(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylsilyl]-3-methylimidazole-2-thione;toluene

C25H28N6S3Si — CID 139099332

IUPAC1-[bis(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylsilyl]-3-methylimidazole-2-thione;toluene
SMILESCc1ccccc1.Cn1ccn([Si](c2ccccc2)(n2ccn(C)c2=S)n2ccn(C)c2=S)c1=S
InChIInChI=1S/C18H20N6S3Si.C7H8/c1-19-9-12-22(16(19)25)28(15-7-5-4-6-8-15,23-13-10-20(2)17(23)26)24-14-11-21(3)18(24)27;1-7-5-3-2-4-6-7/h4-14H,1-3H3;2-6H,1H3
InChIKeyQFLOUMBEBRTAOM-UHFFFAOYSA-N
MW536.83 g/mol
LogP5.08
Rot. Bonds4

About 1-[bis(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylsilyl]-3-methylimidazole-2-thione;toluene

1-[bis(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylsilyl]-3-methylimidazole-2-thione;toluene (PubChem CID 139099332) has the molecular formula C25H28N6S3Si and a molecular weight of 536.83 g/mol. Its IUPAC name is 1-[bis(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylsilyl]-3-methylimidazole-2-thione;toluene.

Molecular Properties

Compound Name1-[bis(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylsilyl]-3-methylimidazole-2-thione;toluene
PubChem CID139099332
Molecular FormulaC25H28N6S3Si
Molecular Weight536.83 g/mol
Exact Mass536.13
IUPAC Name1-[bis(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylsilyl]-3-methylimidazole-2-thione;toluene
SMILESCc1ccccc1.Cn1ccn([Si](c2ccccc2)(n2ccn(C)c2=S)n2ccn(C)c2=S)c1=S
InChIInChI=1S/C18H20N6S3Si.C7H8/c1-19-9-12-22(16(19)25)28(15-7-5-4-6-8-15,23-13-10-20(2)17(23)26)24-14-11-21(3)18(24)27;1-7-5-3-2-4-6-7/h4-14H,1-3H3;2-6H,1H3
InChIKeyQFLOUMBEBRTAOM-UHFFFAOYSA-N
XLogP5.08
TPSA29.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.83
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylsilyl]-3-methylimidazole-2-thione;toluene?
The IUPAC name of 1-[bis(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylsilyl]-3-methylimidazole-2-thione;toluene (CID 139099332) is 1-[bis(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylsilyl]-3-methylimidazole-2-thione;toluene.
What is the SMILES notation for 1-[bis(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylsilyl]-3-methylimidazole-2-thione;toluene?
The canonical SMILES for 1-[bis(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylsilyl]-3-methylimidazole-2-thione;toluene is Cc1ccccc1.Cn1ccn([Si](c2ccccc2)(n2ccn(C)c2=S)n2ccn(C)c2=S)c1=S.
What is the InChIKey of 1-[bis(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylsilyl]-3-methylimidazole-2-thione;toluene?
The InChIKey is QFLOUMBEBRTAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6S3Si.C7H8/c1-19-9-12-22(16(19)25)28(15-7-5-4-6-8-15,23-13-10-20(2)17(23)26)24-14-11-21(3)18(24)27;1-7-5-3-2-4-6-7/h4-14H,1-3H3;2-6H,1H3.
What are the key properties of 1-[bis(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylsilyl]-3-methylimidazole-2-thione;toluene?
1-[bis(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylsilyl]-3-methylimidazole-2-thione;toluene has a molecular weight of 536.83 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylsilyl]-3-methylimidazole-2-thione;toluene is sourced from PubChem (CID 139099332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).