6-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-1H-benzimidazole

C21H25BN2O2S — CID 113249741

IUPAC6-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-1H-benzimidazole
SMILESCc1ccc2nc(SCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]c2c1
InChIInChI=1S/C21H25BN2O2S/c1-14-6-11-17-18(12-14)24-19(23-17)27-13-15-7-9-16(10-8-15)22-25-20(2,3)21(4,5)26-22/h6-12H,13H2,1-5H3,(H,23,24)
InChIKeyHGGANOOTDDNEQN-UHFFFAOYSA-N
MW380.32 g/mol
LogP4.46
Rot. Bonds4

About 6-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-1H-benzimidazole

6-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 113249741) has the molecular formula C21H25BN2O2S and a molecular weight of 380.32 g/mol. Its IUPAC name is 6-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-1H-benzimidazole
PubChem CID113249741
Molecular FormulaC21H25BN2O2S
Molecular Weight380.32 g/mol
Exact Mass380.17
IUPAC Name6-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-1H-benzimidazole
SMILESCc1ccc2nc(SCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]c2c1
InChIInChI=1S/C21H25BN2O2S/c1-14-6-11-17-18(12-14)24-19(23-17)27-13-15-7-9-16(10-8-15)22-25-20(2,3)21(4,5)26-22/h6-12H,13H2,1-5H3,(H,23,24)
InChIKeyHGGANOOTDDNEQN-UHFFFAOYSA-N
XLogP4.46
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]pyridin-2-amine
CID 62875618
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 3343828
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetaldehyde
CID 62875439
2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methyl-1H-benzimidazole
CID 104514375
5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine
CID 80613957
5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 62874584
6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole;molecular hydrogen
CID 144612475
2-(2-bromoprop-2-enylsulfanyl)-6-methyl-1H-benzimidazole
CID 923736
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]cyclohexan-1-ol
CID 65214051

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 6-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-1H-benzimidazole (CID 113249741) is 6-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 6-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 6-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-1H-benzimidazole is Cc1ccc2nc(SCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]c2c1.
What is the InChIKey of 6-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is HGGANOOTDDNEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O2S/c1-14-6-11-17-18(12-14)24-19(23-17)27-13-15-7-9-16(10-8-15)22-25-20(2,3)21(4,5)26-22/h6-12H,13H2,1-5H3,(H,23,24).
What are the key properties of 6-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-1H-benzimidazole?
6-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 380.32 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 113249741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).