N-(butylcarbamothioyl)-4-nitrobenzamide

C12H15N3O3S — CID 2248018

IUPACN-(butylcarbamothioyl)-4-nitrobenzamide
SMILESCCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O3S/c1-2-3-8-13-12(19)14-11(16)9-4-6-10(7-5-9)15(17)18/h4-7H,2-3,8H2,1H3,(H2,13,14,16,19)
InChIKeyUQMCQZMDTPQTKT-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.00
Rot. Bonds5

About N-(butylcarbamothioyl)-4-nitrobenzamide

N-(butylcarbamothioyl)-4-nitrobenzamide (PubChem CID 2248018) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is N-(butylcarbamothioyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(butylcarbamothioyl)-4-nitrobenzamide
PubChem CID2248018
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC NameN-(butylcarbamothioyl)-4-nitrobenzamide
SMILESCCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O3S/c1-2-3-8-13-12(19)14-11(16)9-4-6-10(7-5-9)15(17)18/h4-7H,2-3,8H2,1H3,(H2,13,14,16,19)
InChIKeyUQMCQZMDTPQTKT-UHFFFAOYSA-N
XLogP2.00
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(butylcarbamothioyl)-4-nitrobenzamide?
The IUPAC name of N-(butylcarbamothioyl)-4-nitrobenzamide (CID 2248018) is N-(butylcarbamothioyl)-4-nitrobenzamide.
What is the SMILES notation for N-(butylcarbamothioyl)-4-nitrobenzamide?
The canonical SMILES for N-(butylcarbamothioyl)-4-nitrobenzamide is CCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(butylcarbamothioyl)-4-nitrobenzamide?
The InChIKey is UQMCQZMDTPQTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-2-3-8-13-12(19)14-11(16)9-4-6-10(7-5-9)15(17)18/h4-7H,2-3,8H2,1H3,(H2,13,14,16,19).
What are the key properties of N-(butylcarbamothioyl)-4-nitrobenzamide?
N-(butylcarbamothioyl)-4-nitrobenzamide has a molecular weight of 281.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butylcarbamothioyl)-4-nitrobenzamide is sourced from PubChem (CID 2248018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).