N-[[(4-nitrobenzoyl)amino]carbamothioyl]propanamide

C11H12N4O4S — CID 3138324

IUPACN-[[(4-nitrobenzoyl)amino]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O4S/c1-2-9(16)12-11(20)14-13-10(17)7-3-5-8(6-4-7)15(18)19/h3-6H,2H2,1H3,(H,13,17)(H2,12,14,16,20)
InChIKeyHVSCIIFYCUNWFB-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.64
Rot. Bonds3

About N-[[(4-nitrobenzoyl)amino]carbamothioyl]propanamide

N-[[(4-nitrobenzoyl)amino]carbamothioyl]propanamide (PubChem CID 3138324) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is N-[[(4-nitrobenzoyl)amino]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[(4-nitrobenzoyl)amino]carbamothioyl]propanamide
PubChem CID3138324
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC NameN-[[(4-nitrobenzoyl)amino]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O4S/c1-2-9(16)12-11(20)14-13-10(17)7-3-5-8(6-4-7)15(18)19/h3-6H,2H2,1H3,(H,13,17)(H2,12,14,16,20)
InChIKeyHVSCIIFYCUNWFB-UHFFFAOYSA-N
XLogP0.64
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.64
H-Bond Donors ≤ 53
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'}

Analyze N-[[(4-nitrobenzoyl)amino]carbamothioyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(4-nitrobenzoyl)amino]carbamothioyl]propanamide?
The IUPAC name of N-[[(4-nitrobenzoyl)amino]carbamothioyl]propanamide (CID 3138324) is N-[[(4-nitrobenzoyl)amino]carbamothioyl]propanamide.
What is the SMILES notation for N-[[(4-nitrobenzoyl)amino]carbamothioyl]propanamide?
The canonical SMILES for N-[[(4-nitrobenzoyl)amino]carbamothioyl]propanamide is CCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[(4-nitrobenzoyl)amino]carbamothioyl]propanamide?
The InChIKey is HVSCIIFYCUNWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-2-9(16)12-11(20)14-13-10(17)7-3-5-8(6-4-7)15(18)19/h3-6H,2H2,1H3,(H,13,17)(H2,12,14,16,20).
What are the key properties of N-[[(4-nitrobenzoyl)amino]carbamothioyl]propanamide?
N-[[(4-nitrobenzoyl)amino]carbamothioyl]propanamide has a molecular weight of 296.31 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-nitrobenzoyl)amino]carbamothioyl]propanamide is sourced from PubChem (CID 3138324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).