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

C10H14N4O4S — CID 150316586

IUPACethyl N-[[(1-nitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NNC1([N+](=O)[O-])C=CC=CC1
InChIInChI=1S/C10H14N4O4S/c1-2-18-9(15)11-8(19)12-13-10(14(16)17)6-4-3-5-7-10/h3-6,13H,2,7H2,1H3,(H2,11,12,15,19)
InChIKeyGMSSQLVPSMLWRT-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.60
Rot. Bonds4

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

ethyl N-[[(1-nitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate (PubChem CID 150316586) has the molecular formula C10H14N4O4S and a molecular weight of 286.31 g/mol. Its IUPAC name is ethyl N-[[(1-nitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[(1-nitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate
PubChem CID150316586
Molecular FormulaC10H14N4O4S
Molecular Weight286.31 g/mol
Exact Mass286.07
IUPAC Nameethyl N-[[(1-nitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NNC1([N+](=O)[O-])C=CC=CC1
InChIInChI=1S/C10H14N4O4S/c1-2-18-9(15)11-8(19)12-13-10(14(16)17)6-4-3-5-7-10/h3-6,13H,2,7H2,1H3,(H2,11,12,15,19)
InChIKeyGMSSQLVPSMLWRT-UHFFFAOYSA-N
XLogP0.60
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(1-nitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[(1-nitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate (CID 150316586) is ethyl N-[[(1-nitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[(1-nitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[(1-nitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate is CCOC(=O)NC(=S)NNC1([N+](=O)[O-])C=CC=CC1.
What is the InChIKey of ethyl N-[[(1-nitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate?
The InChIKey is GMSSQLVPSMLWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4S/c1-2-18-9(15)11-8(19)12-13-10(14(16)17)6-4-3-5-7-10/h3-6,13H,2,7H2,1H3,(H2,11,12,15,19).
What are the key properties of ethyl N-[[(1-nitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate?
ethyl N-[[(1-nitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate has a molecular weight of 286.31 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(1-nitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate is sourced from PubChem (CID 150316586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).