[2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate

C9H9N3O3S — CID 45049306

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O3S/c10-9(11)16-5-8(13)6-2-1-3-7(4-6)12(14)15/h1-4H,5H2,(H3,10,11)
InChIKeyOBTORDZLPPFPCH-UHFFFAOYSA-N
MW239.26 g/mol
LogP1.40
Rot. Bonds4

About [2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate

[2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate (PubChem CID 45049306) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate
PubChem CID45049306
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O3S/c10-9(11)16-5-8(13)6-2-1-3-7(4-6)12(14)15/h1-4H,5H2,(H3,10,11)
InChIKeyOBTORDZLPPFPCH-UHFFFAOYSA-N
XLogP1.40
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl) carbamimidothioate
CID 102426730
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone
CID 63115450
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
1-(3-nitrophenyl)-2-pentylsulfanylethanone
CID 107752547
2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid
CID 2800836
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride
CID 44783895
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
2-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]acetamide
CID 62050793
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate (CID 45049306) is [2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate?
The InChIKey is OBTORDZLPPFPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c10-9(11)16-5-8(13)6-2-1-3-7(4-6)12(14)15/h1-4H,5H2,(H3,10,11).
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate?
[2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate has a molecular weight of 239.26 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 45049306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).