3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide

C16H14N4O2S — CID 82149835

IUPAC3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide
SMILESNC(=S)CCn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21
InChIInChI=1S/C16H14N4O2S/c17-15(23)9-10-19-14-4-2-1-3-13(14)18-16(19)11-5-7-12(8-6-11)20(21)22/h1-8H,9-10H2,(H2,17,23)
InChIKeyDZIJHQCQZIUUDX-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.29
Rot. Bonds5

About 3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide

3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide (PubChem CID 82149835) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide.

Molecular Properties

Compound Name3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide
PubChem CID82149835
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide
SMILESNC(=S)CCn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21
InChIInChI=1S/C16H14N4O2S/c17-15(23)9-10-19-14-4-2-1-3-13(14)18-16(19)11-5-7-12(8-6-11)20(21)22/h1-8H,9-10H2,(H2,17,23)
InChIKeyDZIJHQCQZIUUDX-UHFFFAOYSA-N
XLogP3.29
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
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

2-[2-(4-nitrophenyl)benzimidazol-1-yl]ethanol
CID 82149303
3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide
CID 82149829
3-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide
CID 94756512
2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid
CID 82144952
3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide
CID 82149839
3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide
CID 94756511
3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide
CID 82149821
2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide
CID 123439643
2-[2-[4-[1-(2-hydroxyethyl)benzimidazol-2-yl]phenyl]benzimidazol-1-yl]ethanol
CID 174213303
2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline
CID 161244562
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide
CID 82149852
[2-[4-[1-(aminomethyl)benzimidazol-2-yl]phenyl]benzimidazol-1-yl]methanamine
CID 158757236

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide?
The IUPAC name of 3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide (CID 82149835) is 3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide.
What is the SMILES notation for 3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide?
The canonical SMILES for 3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide is NC(=S)CCn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21.
What is the InChIKey of 3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide?
The InChIKey is DZIJHQCQZIUUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c17-15(23)9-10-19-14-4-2-1-3-13(14)18-16(19)11-5-7-12(8-6-11)20(21)22/h1-8H,9-10H2,(H2,17,23).
What are the key properties of 3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide?
3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide has a molecular weight of 326.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide is sourced from PubChem (CID 82149835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).