tris(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylboranuide

C18H20BN6S3- — CID 12068392

IUPACtris(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylboranuide
SMILESCn1ccn([B-](c2ccccc2)(n2ccn(C)c2=S)n2ccn(C)c2=S)c1=S
InChIInChI=1S/C18H20BN6S3/c1-20-9-12-23(16(20)26)19(15-7-5-4-6-8-15,24-13-10-21(2)17(24)27)25-14-11-22(3)18(25)28/h4-14H,1-3H3/q-1
InChIKeyFJJFHMBFFXSXSC-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.09
Rot. Bonds4

About tris(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylboranuide

tris(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylboranuide (PubChem CID 12068392) has the molecular formula C18H20BN6S3- and a molecular weight of 427.41 g/mol. Its IUPAC name is tris(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylboranuide.

Molecular Properties

Compound Nametris(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylboranuide
PubChem CID12068392
Molecular FormulaC18H20BN6S3-
Molecular Weight427.41 g/mol
Exact Mass427.10
IUPAC Nametris(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylboranuide
SMILESCn1ccn([B-](c2ccccc2)(n2ccn(C)c2=S)n2ccn(C)c2=S)c1=S
InChIInChI=1S/C18H20BN6S3/c1-20-9-12-23(16(20)26)19(15-7-5-4-6-8-15,24-13-10-21(2)17(24)27)25-14-11-22(3)18(25)28/h4-14H,1-3H3/q-1
InChIKeyFJJFHMBFFXSXSC-UHFFFAOYSA-N
XLogP3.09
TPSA29.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.09
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 tris(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylboranuide?
The IUPAC name of tris(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylboranuide (CID 12068392) is tris(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylboranuide.
What is the SMILES notation for tris(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylboranuide?
The canonical SMILES for tris(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylboranuide is Cn1ccn([B-](c2ccccc2)(n2ccn(C)c2=S)n2ccn(C)c2=S)c1=S.
What is the InChIKey of tris(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylboranuide?
The InChIKey is FJJFHMBFFXSXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BN6S3/c1-20-9-12-23(16(20)26)19(15-7-5-4-6-8-15,24-13-10-21(2)17(24)27)25-14-11-22(3)18(25)28/h4-14H,1-3H3/q-1.
What are the key properties of tris(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylboranuide?
tris(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylboranuide has a molecular weight of 427.41 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-methyl-2-sulfanylideneimidazol-1-yl)-phenylboranuide is sourced from PubChem (CID 12068392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).