5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate

C13H14N4O2S — CID 22394087

IUPAC5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate
SMILESNc1ccc(CS(=O)c2nc3ccccc3[nH]2)cn1.O
InChIInChI=1S/C13H12N4OS.H2O/c14-12-6-5-9(7-15-12)8-19(18)13-16-10-3-1-2-4-11(10)17-13;/h1-7H,8H2,(H2,14,15)(H,16,17);1H2
InChIKeyJYIZELUNRUOTAX-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.02
Rot. Bonds3

About 5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate

5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate (PubChem CID 22394087) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate
PubChem CID22394087
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate
SMILESNc1ccc(CS(=O)c2nc3ccccc3[nH]2)cn1.O
InChIInChI=1S/C13H12N4OS.H2O/c14-12-6-5-9(7-15-12)8-19(18)13-16-10-3-1-2-4-11(10)17-13;/h1-7H,8H2,(H2,14,15)(H,16,17);1H2
InChIKeyJYIZELUNRUOTAX-UHFFFAOYSA-N
XLogP1.02
TPSA116.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 70405457
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate
CID 22394066
2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 70481786
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate
CID 87999037
2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen
CID 156880611
2-[(4-methoxy-5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 163684206
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline
CID 14064700
1H-benzimidazole-2-sulfinate
CID 23000784
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline
CID 14064701
2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole
CID 67700268
2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid
CID 70232656
2-[[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 70279879

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate?
The IUPAC name of 5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate (CID 22394087) is 5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate.
What is the SMILES notation for 5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate?
The canonical SMILES for 5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate is Nc1ccc(CS(=O)c2nc3ccccc3[nH]2)cn1.O.
What is the InChIKey of 5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate?
The InChIKey is JYIZELUNRUOTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS.H2O/c14-12-6-5-9(7-15-12)8-19(18)13-16-10-3-1-2-4-11(10)17-13;/h1-7H,8H2,(H2,14,15)(H,16,17);1H2.
What are the key properties of 5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate?
5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate has a molecular weight of 290.35 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate is sourced from PubChem (CID 22394087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).