6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine

C12H14N4O2S — CID 80586477

IUPAC6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCC3CCCS3)[nH]c2c1
InChIInChI=1S/C12H14N4O2S/c17-16(18)8-3-4-10-11(6-8)15-12(14-10)13-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H2,13,14,15)
InChIKeyJTBHOZABQSXWCZ-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.78
Rot. Bonds4

About 6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine

6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine (PubChem CID 80586477) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine
PubChem CID80586477
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCC3CCCS3)[nH]c2c1
InChIInChI=1S/C12H14N4O2S/c17-16(18)8-3-4-10-11(6-8)15-12(14-10)13-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H2,13,14,15)
InChIKeyJTBHOZABQSXWCZ-UHFFFAOYSA-N
XLogP2.78
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine
CID 103295044
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine
CID 78911140
N-(3-cyclopentylpropyl)-6-nitro-1H-benzimidazol-2-amine
CID 106012835
6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-amine
CID 104973003
6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine
CID 107094551
4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585301
5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine
CID 80586665
2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline
CID 106891636
N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine
CID 78911169
6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine
CID 71635836
6-nitro-N-piperidin-1-yl-1H-benzimidazol-2-amine
CID 83026519
tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631132

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine?
The IUPAC name of 6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine (CID 80586477) is 6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for 6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine is O=[N+]([O-])c1ccc2nc(NCC3CCCS3)[nH]c2c1.
What is the InChIKey of 6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine?
The InChIKey is JTBHOZABQSXWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c17-16(18)8-3-4-10-11(6-8)15-12(14-10)13-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H2,13,14,15).
What are the key properties of 6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine?
6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine has a molecular weight of 278.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 80586477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).