O-(2,4-dichloro-5-nitrophenyl) N-ethylcarbamothioate

C9H8Cl2N2O3S — CID 124927904

IUPACO-(2,4-dichloro-5-nitrophenyl) N-ethylcarbamothioate
SMILESCCNC(=S)Oc1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C9H8Cl2N2O3S/c1-2-12-9(17)16-8-4-7(13(14)15)5(10)3-6(8)11/h3-4H,2H2,1H3,(H,12,17)
InChIKeyURSVSSGXXJUWOU-UHFFFAOYSA-N
MW295.15 g/mol
LogP3.17
Rot. Bonds3

About O-(2,4-dichloro-5-nitrophenyl) N-ethylcarbamothioate

O-(2,4-dichloro-5-nitrophenyl) N-ethylcarbamothioate (PubChem CID 124927904) has the molecular formula C9H8Cl2N2O3S and a molecular weight of 295.15 g/mol. Its IUPAC name is O-(2,4-dichloro-5-nitrophenyl) N-ethylcarbamothioate.

Molecular Properties

Compound NameO-(2,4-dichloro-5-nitrophenyl) N-ethylcarbamothioate
PubChem CID124927904
Molecular FormulaC9H8Cl2N2O3S
Molecular Weight295.15 g/mol
Exact Mass293.96
IUPAC NameO-(2,4-dichloro-5-nitrophenyl) N-ethylcarbamothioate
SMILESCCNC(=S)Oc1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C9H8Cl2N2O3S/c1-2-12-9(17)16-8-4-7(13(14)15)5(10)3-6(8)11/h3-4H,2H2,1H3,(H,12,17)
InChIKeyURSVSSGXXJUWOU-UHFFFAOYSA-N
XLogP3.17
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.15
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(6-chloro-7-nitroquinazolin-2-yl) N-ethylcarbamate
CID 174300644
(4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate
CID 154694360
2-chloro-N-ethyl-4,5-dinitrobenzamide
CID 88924576
1,4-dichloro-2-(2,5-dichloro-4-nitrophenoxy)-5-nitrobenzene
CID 57162217
N-(5-chloro-4-nitro-2-propoxyphenyl)acetamide
CID 2780656
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 9412485
2-(3-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 78977364
1-chloro-2,4-dinitro-5-propylbenzene
CID 58056273
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
(2,5-dichloro-4-nitrophenoxy)-trimethylsilane
CID 167719977
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
CID 62113618

Frequently Asked Questions

What is the IUPAC name of O-(2,4-dichloro-5-nitrophenyl) N-ethylcarbamothioate?
The IUPAC name of O-(2,4-dichloro-5-nitrophenyl) N-ethylcarbamothioate (CID 124927904) is O-(2,4-dichloro-5-nitrophenyl) N-ethylcarbamothioate.
What is the SMILES notation for O-(2,4-dichloro-5-nitrophenyl) N-ethylcarbamothioate?
The canonical SMILES for O-(2,4-dichloro-5-nitrophenyl) N-ethylcarbamothioate is CCNC(=S)Oc1cc([N+](=O)[O-])c(Cl)cc1Cl.
What is the InChIKey of O-(2,4-dichloro-5-nitrophenyl) N-ethylcarbamothioate?
The InChIKey is URSVSSGXXJUWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2O3S/c1-2-12-9(17)16-8-4-7(13(14)15)5(10)3-6(8)11/h3-4H,2H2,1H3,(H,12,17).
What are the key properties of O-(2,4-dichloro-5-nitrophenyl) N-ethylcarbamothioate?
O-(2,4-dichloro-5-nitrophenyl) N-ethylcarbamothioate has a molecular weight of 295.15 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,4-dichloro-5-nitrophenyl) N-ethylcarbamothioate is sourced from PubChem (CID 124927904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).