3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione

C10H12N4O2S — CID 56666495

IUPAC3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione
SMILESNCCCn1c(=S)[nH]c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H12N4O2S/c11-4-1-5-13-9-3-2-7(14(15)16)6-8(9)12-10(13)17/h2-3,6H,1,4-5,11H2,(H,12,17)
InChIKeyRNVFGQSFUYPLFH-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.96
Rot. Bonds4

About 3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione

3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione (PubChem CID 56666495) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione
PubChem CID56666495
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione
SMILESNCCCn1c(=S)[nH]c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H12N4O2S/c11-4-1-5-13-9-3-2-7(14(15)16)6-8(9)12-10(13)17/h2-3,6H,1,4-5,11H2,(H,12,17)
InChIKeyRNVFGQSFUYPLFH-UHFFFAOYSA-N
XLogP1.96
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.96
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminopropyl)-1H-benzimidazole-2-thione
CID 83417654
tert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 140526433
4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid
CID 23266454
3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one
CID 19811332
6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one
CID 167458392
6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520840
3-hexyl-6-iodo-1H-benzimidazole-2-thione
CID 66081531
6-iodo-3-octyl-1H-benzimidazole-2-thione
CID 115569119
6-bromo-3-pentyl-1H-benzimidazole-2-thione
CID 43659875
6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione
CID 113327851
acetic acid;3-[1-(3-aminopropyl)-2-methylindol-3-yl]-7-nitro-1H-quinoxalin-2-one
CID 173277836
6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
CID 82943549

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione (CID 56666495) is 3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione is NCCCn1c(=S)[nH]c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione?
The InChIKey is RNVFGQSFUYPLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c11-4-1-5-13-9-3-2-7(14(15)16)6-8(9)12-10(13)17/h2-3,6H,1,4-5,11H2,(H,12,17).
What are the key properties of 3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione?
3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione has a molecular weight of 252.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione is sourced from PubChem (CID 56666495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).