2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol

C24H30N3OS+ — CID 3123567

IUPAC2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol
SMILESC[n+]1c2n(c3ccccc31)N=C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CS2
InChIInChI=1S/C24H29N3OS/c1-23(2,3)16-12-15(13-17(21(16)28)24(4,5)6)18-14-29-22-26(7)19-10-8-9-11-20(19)27(22)25-18/h8-13H,14H2,1-7H3/p+1
InChIKeyBPADMUDPNVXFJF-UHFFFAOYSA-O
MW408.59 g/mol
LogP5.12
Rot. Bonds1

About 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol

2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol (PubChem CID 3123567) has the molecular formula C24H30N3OS+ and a molecular weight of 408.59 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol
PubChem CID3123567
Molecular FormulaC24H30N3OS+
Molecular Weight408.59 g/mol
Exact Mass408.21
IUPAC Name2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol
SMILESC[n+]1c2n(c3ccccc31)N=C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CS2
InChIInChI=1S/C24H29N3OS/c1-23(2,3)16-12-15(13-17(21(16)28)24(4,5)6)18-14-29-22-26(7)19-10-8-9-11-20(19)27(22)25-18/h8-13H,14H2,1-7H3/p+1
InChIKeyBPADMUDPNVXFJF-UHFFFAOYSA-O
XLogP5.12
TPSA41.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'het_thio_656c(1)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 715143
2-[[(1-Methylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
CID 889915
2-{[(1-butyl-1H-benzimidazol-2-yl)amino]methyl}-4-methylphenol
CID 2902650
3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide
CID 15740787
12-(3,5-Di-tert-butyl-4-hydroxyphenyl)-8-methyl-10-thia-1,8,13-triazatricyclo[7.4.0.0(2),]trideca-2,4,6,8,12-pentaen-8-ium bromide
CID 135455077
(Z)-N'-(1-(4-hydroxyphenyl)ethylidene)-2-((1-methyl-1H-benzo[d]imidazol-2-yl)thio)acetohydrazide
CID 135455136
4-methyl-2-{[(1-methyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 787406
2-allyl-6-(((1-propyl-1H-benzo[d]imidazol-2-yl)amino)methyl)phenol
CID 889692
2-Allyl-6-[(1-ethyl-1H-benzoimidazol-2-ylamino)-methyl]-phenol
CID 647608
3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a][3,1]benzimidazol-10-ium
CID 780954
4-Methyl-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
CID 889093
2-[(1-benzyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-(2-hydroxyphenyl)methylidene]acetohydrazide
CID 135473346

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol (CID 3123567) is 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol is C[n+]1c2n(c3ccccc31)N=C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CS2.
What is the InChIKey of 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol?
The InChIKey is BPADMUDPNVXFJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N3OS/c1-23(2,3)16-12-15(13-17(21(16)28)24(4,5)6)18-14-29-22-26(7)19-10-8-9-11-20(19)27(22)25-18/h8-13H,14H2,1-7H3/p+1.
What are the key properties of 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol?
2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol has a molecular weight of 408.59 g/mol, XLogP of 5.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium-3-yl)phenol is sourced from PubChem (CID 3123567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).