2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine

C15H19N5S — CID 64777268

IUPAC2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine
SMILESCCC(C)n1ccc(CSc2nc3ccc(N)cc3[nH]2)n1
InChIInChI=1S/C15H19N5S/c1-3-10(2)20-7-6-12(19-20)9-21-15-17-13-5-4-11(16)8-14(13)18-15/h4-8,10H,3,9,16H2,1-2H3,(H,17,18)
InChIKeyRYRUOUBKVLMMTJ-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.60
Rot. Bonds5

About 2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine

2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine (PubChem CID 64777268) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine
PubChem CID64777268
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine
SMILESCCC(C)n1ccc(CSc2nc3ccc(N)cc3[nH]2)n1
InChIInChI=1S/C15H19N5S/c1-3-10(2)20-7-6-12(19-20)9-21-15-17-13-5-4-11(16)8-14(13)18-15/h4-8,10H,3,9,16H2,1-2H3,(H,17,18)
InChIKeyRYRUOUBKVLMMTJ-UHFFFAOYSA-N
XLogP3.60
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine (CID 64777268) is 2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine is CCC(C)n1ccc(CSc2nc3ccc(N)cc3[nH]2)n1.
What is the InChIKey of 2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine?
The InChIKey is RYRUOUBKVLMMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-3-10(2)20-7-6-12(19-20)9-21-15-17-13-5-4-11(16)8-14(13)18-15/h4-8,10H,3,9,16H2,1-2H3,(H,17,18).
What are the key properties of 2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine?
2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine has a molecular weight of 301.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 64777268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).