3-nitro-N-(pyrrolidine-1-carbothioyl)benzamide

C12H13N3O3S — CID 805432

IUPAC3-nitro-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3S/c16-11(13-12(19)14-6-1-2-7-14)9-4-3-5-10(8-9)15(17)18/h3-5,8H,1-2,6-7H2,(H,13,16,19)
InChIKeyALQUINSYHFFWIJ-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.71
Rot. Bonds2

About 3-nitro-N-(pyrrolidine-1-carbothioyl)benzamide

3-nitro-N-(pyrrolidine-1-carbothioyl)benzamide (PubChem CID 805432) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-nitro-N-(pyrrolidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(pyrrolidine-1-carbothioyl)benzamide
PubChem CID805432
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name3-nitro-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3S/c16-11(13-12(19)14-6-1-2-7-14)9-4-3-5-10(8-9)15(17)18/h3-5,8H,1-2,6-7H2,(H,13,16,19)
InChIKeyALQUINSYHFFWIJ-UHFFFAOYSA-N
XLogP1.71
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(pyrrolidine-1-carbothioyl)benzamide?
The IUPAC name of 3-nitro-N-(pyrrolidine-1-carbothioyl)benzamide (CID 805432) is 3-nitro-N-(pyrrolidine-1-carbothioyl)benzamide.
What is the SMILES notation for 3-nitro-N-(pyrrolidine-1-carbothioyl)benzamide?
The canonical SMILES for 3-nitro-N-(pyrrolidine-1-carbothioyl)benzamide is O=C(NC(=S)N1CCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(pyrrolidine-1-carbothioyl)benzamide?
The InChIKey is ALQUINSYHFFWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-11(13-12(19)14-6-1-2-7-14)9-4-3-5-10(8-9)15(17)18/h3-5,8H,1-2,6-7H2,(H,13,16,19).
What are the key properties of 3-nitro-N-(pyrrolidine-1-carbothioyl)benzamide?
3-nitro-N-(pyrrolidine-1-carbothioyl)benzamide has a molecular weight of 279.32 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(pyrrolidine-1-carbothioyl)benzamide is sourced from PubChem (CID 805432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).