ethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate

C10H13N5O6S — CID 152670911

IUPACethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NNC1([N+](=O)[O-])C=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C10H13N5O6S/c1-2-21-9(16)11-8(22)12-13-10(15(19)20)5-3-4-7(6-10)14(17)18/h3-5,13H,2,6H2,1H3,(H2,11,12,16,22)
InChIKeyZLNAMLHUVTTWGS-UHFFFAOYSA-N
MW331.31 g/mol
LogP0.21
Rot. Bonds5

About ethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate

ethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate (PubChem CID 152670911) has the molecular formula C10H13N5O6S and a molecular weight of 331.31 g/mol. Its IUPAC name is ethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate
PubChem CID152670911
Molecular FormulaC10H13N5O6S
Molecular Weight331.31 g/mol
Exact Mass331.06
IUPAC Nameethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NNC1([N+](=O)[O-])C=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C10H13N5O6S/c1-2-21-9(16)11-8(22)12-13-10(15(19)20)5-3-4-7(6-10)14(17)18/h3-5,13H,2,6H2,1H3,(H2,11,12,16,22)
InChIKeyZLNAMLHUVTTWGS-UHFFFAOYSA-N
XLogP0.21
TPSA148.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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'}

Analyze ethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate 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 ethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate (CID 152670911) is ethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate is CCOC(=O)NC(=S)NNC1([N+](=O)[O-])C=CC=C([N+](=O)[O-])C1.
What is the InChIKey of ethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate?
The InChIKey is ZLNAMLHUVTTWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O6S/c1-2-21-9(16)11-8(22)12-13-10(15(19)20)5-3-4-7(6-10)14(17)18/h3-5,13H,2,6H2,1H3,(H2,11,12,16,22).
What are the key properties of ethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate?
ethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate has a molecular weight of 331.31 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate is sourced from PubChem (CID 152670911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).