3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one

C14H15N5OS — CID 106678742

IUPAC3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
SMILESNc1nccnc1SCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C14H15N5OS/c15-12-13(17-7-6-16-12)21-9-3-8-19-11-5-2-1-4-10(11)18-14(19)20/h1-2,4-7H,3,8-9H2,(H2,15,16)(H,18,20)
InChIKeyXIFFNSYOIMPSDS-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.88
Rot. Bonds5

About 3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one

3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one (PubChem CID 106678742) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
PubChem CID106678742
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
SMILESNc1nccnc1SCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C14H15N5OS/c15-12-13(17-7-6-16-12)21-9-3-8-19-11-5-2-1-4-10(11)18-14(19)20/h1-2,4-7H,3,8-9H2,(H2,15,16)(H,18,20)
InChIKeyXIFFNSYOIMPSDS-UHFFFAOYSA-N
XLogP1.88
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one
CID 17454946
3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one
CID 66219529
3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 42983658
3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 26990271
3-(4-aminobutyl)-1H-benzimidazol-2-one
CID 66831527
3-(3-aminopropyl)-1H-benzimidazol-2-one;hydrochloride
CID 52983660
3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one
CID 61035080
3-(3-aminooxypropyl)-1H-benzimidazol-2-one
CID 106938634
3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 16541537
3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 2686070
3-(3-phenoxypropyl)-1H-benzimidazol-2-one
CID 649414
3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one
CID 16505838

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one (CID 106678742) is 3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one is Nc1nccnc1SCCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one?
The InChIKey is XIFFNSYOIMPSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c15-12-13(17-7-6-16-12)21-9-3-8-19-11-5-2-1-4-10(11)18-14(19)20/h1-2,4-7H,3,8-9H2,(H2,15,16)(H,18,20).
What are the key properties of 3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one?
3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one has a molecular weight of 301.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 106678742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).