N-(3-methoxypropylcarbamothioyl)-4-nitrobenzamide

C12H15N3O4S — CID 2247869

IUPACN-(3-methoxypropylcarbamothioyl)-4-nitrobenzamide
SMILESCOCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O4S/c1-19-8-2-7-13-12(20)14-11(16)9-3-5-10(6-4-9)15(17)18/h3-6H,2,7-8H2,1H3,(H2,13,14,16,20)
InChIKeyGHHQOAXSDDRZPT-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.24
Rot. Bonds6

About N-(3-methoxypropylcarbamothioyl)-4-nitrobenzamide

N-(3-methoxypropylcarbamothioyl)-4-nitrobenzamide (PubChem CID 2247869) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is N-(3-methoxypropylcarbamothioyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methoxypropylcarbamothioyl)-4-nitrobenzamide
PubChem CID2247869
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC NameN-(3-methoxypropylcarbamothioyl)-4-nitrobenzamide
SMILESCOCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O4S/c1-19-8-2-7-13-12(20)14-11(16)9-3-5-10(6-4-9)15(17)18/h3-6H,2,7-8H2,1H3,(H2,13,14,16,20)
InChIKeyGHHQOAXSDDRZPT-UHFFFAOYSA-N
XLogP1.24
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-(3-methoxypropylcarbamothioyl)-4-nitrobenzamide?
The IUPAC name of N-(3-methoxypropylcarbamothioyl)-4-nitrobenzamide (CID 2247869) is N-(3-methoxypropylcarbamothioyl)-4-nitrobenzamide.
What is the SMILES notation for N-(3-methoxypropylcarbamothioyl)-4-nitrobenzamide?
The canonical SMILES for N-(3-methoxypropylcarbamothioyl)-4-nitrobenzamide is COCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-methoxypropylcarbamothioyl)-4-nitrobenzamide?
The InChIKey is GHHQOAXSDDRZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-19-8-2-7-13-12(20)14-11(16)9-3-5-10(6-4-9)15(17)18/h3-6H,2,7-8H2,1H3,(H2,13,14,16,20).
What are the key properties of N-(3-methoxypropylcarbamothioyl)-4-nitrobenzamide?
N-(3-methoxypropylcarbamothioyl)-4-nitrobenzamide has a molecular weight of 297.34 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropylcarbamothioyl)-4-nitrobenzamide is sourced from PubChem (CID 2247869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).