S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide

C21H16BrN2OS- — CID 45109754

IUPACS-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide
SMILESO=C(SCc1nc2ccccc2[nH]1)c1ccc(-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C21H16N2OS.BrH/c24-21(25-14-20-22-18-8-4-5-9-19(18)23-20)17-12-10-16(11-13-17)15-6-2-1-3-7-15;/h1-13H,14H2,(H,22,23);1H/p-1
InChIKeyDVJNHBOOIJVTTC-UHFFFAOYSA-M
MW424.34 g/mol
LogP2.31
Rot. Bonds4

About S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide

S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide (PubChem CID 45109754) has the molecular formula C21H16BrN2OS- and a molecular weight of 424.34 g/mol. Its IUPAC name is S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide.

Molecular Properties

Compound NameS-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide
PubChem CID45109754
Molecular FormulaC21H16BrN2OS-
Molecular Weight424.34 g/mol
Exact Mass423.02
IUPAC NameS-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide
SMILESO=C(SCc1nc2ccccc2[nH]1)c1ccc(-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C21H16N2OS.BrH/c24-21(25-14-20-22-18-8-4-5-9-19(18)23-20)17-12-10-16(11-13-17)15-6-2-1-3-7-15;/h1-13H,14H2,(H,22,23);1H/p-1
InChIKeyDVJNHBOOIJVTTC-UHFFFAOYSA-M
XLogP2.31
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide 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

2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 61300873
2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511
[1H-benzimidazol-2-ylmethylsulfanyl-(3-carboxyanilino)methylidene]-methylideneazanium
CID 58859020
4-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]benzamide
CID 110462612
2-(1H-benzimidazol-2-yl)acetate
CID 6955878
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-benzylacetamide
CID 847863
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
CID 135423688
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
CID 82337258
2,4-diphenyl-6-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 138548269
N-(1H-benzimidazol-2-ylmethyl)-4-(phenylsulfanylmethyl)benzamide
CID 112791088
2-(1H-benzimidazol-2-ylmethylamino)acetic acid
CID 1081236

Frequently Asked Questions

What is the IUPAC name of S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide?
The IUPAC name of S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide (CID 45109754) is S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide.
What is the SMILES notation for S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide?
The canonical SMILES for S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide is O=C(SCc1nc2ccccc2[nH]1)c1ccc(-c2ccccc2)cc1.[Br-].
What is the InChIKey of S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide?
The InChIKey is DVJNHBOOIJVTTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16N2OS.BrH/c24-21(25-14-20-22-18-8-4-5-9-19(18)23-20)17-12-10-16(11-13-17)15-6-2-1-3-7-15;/h1-13H,14H2,(H,22,23);1H/p-1.
What are the key properties of S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide?
S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide has a molecular weight of 424.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide is sourced from PubChem (CID 45109754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).