2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate

C16H19N3O2S — CID 22394066

IUPAC2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate
SMILESCc1ccc(C)c(CS(=O)c2nc3ccccc3[nH]2)c1N.O
InChIInChI=1S/C16H17N3OS.H2O/c1-10-7-8-11(2)15(17)12(10)9-21(20)16-18-13-5-3-4-6-14(13)19-16;/h3-8H,9,17H2,1-2H3,(H,18,19);1H2
InChIKeyHBDQZKCSUXBZCJ-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.25
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate

2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate (PubChem CID 22394066) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate
PubChem CID22394066
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate
SMILESCc1ccc(C)c(CS(=O)c2nc3ccccc3[nH]2)c1N.O
InChIInChI=1S/C16H17N3OS.H2O/c1-10-7-8-11(2)15(17)12(10)9-21(20)16-18-13-5-3-4-6-14(13)19-16;/h3-8H,9,17H2,1-2H3,(H,18,19);1H2
InChIKeyHBDQZKCSUXBZCJ-UHFFFAOYSA-N
XLogP2.25
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid
CID 70232656
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate
CID 87999037
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline
CID 14064700
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline
CID 14064701
2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole
CID 67700268
5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate
CID 22394087
2-[(5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 70405457
2-[(4-methoxy-5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 163684206
1H-benzimidazole-2-sulfinate
CID 23000784
2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 70481786
2-[[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 70279879
2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline
CID 67817601

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate (CID 22394066) is 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate is Cc1ccc(C)c(CS(=O)c2nc3ccccc3[nH]2)c1N.O.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate?
The InChIKey is HBDQZKCSUXBZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS.H2O/c1-10-7-8-11(2)15(17)12(10)9-21(20)16-18-13-5-3-4-6-14(13)19-16;/h3-8H,9,17H2,1-2H3,(H,18,19);1H2.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate?
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate has a molecular weight of 317.41 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate is sourced from PubChem (CID 22394066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).