2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate

C17H21N3O2S — CID 87999037

IUPAC2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate
SMILESCc1cc(N)c(CS(=O)c2nc3ccccc3[nH]2)c(C)c1C.O
InChIInChI=1S/C17H19N3OS.H2O/c1-10-8-14(18)13(12(3)11(10)2)9-22(21)17-19-15-6-4-5-7-16(15)20-17;/h4-8H,9,18H2,1-3H3,(H,19,20);1H2
InChIKeyBPORYOLDBQTANN-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.55
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate

2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate (PubChem CID 87999037) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate
PubChem CID87999037
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate
SMILESCc1cc(N)c(CS(=O)c2nc3ccccc3[nH]2)c(C)c1C.O
InChIInChI=1S/C17H19N3OS.H2O/c1-10-8-14(18)13(12(3)11(10)2)9-22(21)17-19-15-6-4-5-7-16(15)20-17;/h4-8H,9,18H2,1-3H3,(H,19,20);1H2
InChIKeyBPORYOLDBQTANN-UHFFFAOYSA-N
XLogP2.55
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.55
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-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate
CID 22394066
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline
CID 14064700
2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid
CID 70232656
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
2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline
CID 67817601
2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 70481786
methanamine;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 142854195
2-[(6-methyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-amine
CID 79260541

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate (CID 87999037) is 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate is Cc1cc(N)c(CS(=O)c2nc3ccccc3[nH]2)c(C)c1C.O.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate?
The InChIKey is BPORYOLDBQTANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS.H2O/c1-10-8-14(18)13(12(3)11(10)2)9-22(21)17-19-15-6-4-5-7-16(15)20-17;/h4-8H,9,18H2,1-3H3,(H,19,20);1H2.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate?
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate has a molecular weight of 331.44 g/mol, XLogP of 2.55, 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)-3,4,5-trimethylaniline;hydrate is sourced from PubChem (CID 87999037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).