2-[[[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]carbamothioylamino]methoxy]ethyl acetate

C13H16N4O6S — CID 135499230

IUPAC2-[[[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]carbamothioylamino]methoxy]ethyl acetate
SMILESCC(=O)OCCOCNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C13H16N4O6S/c1-9(18)23-5-4-22-8-14-13(24)16-15-7-10-6-11(17(20)21)2-3-12(10)19/h2-3,6-7,19H,4-5,8H2,1H3,(H2,14,16,24)/b15-7+
InChIKeyUWDFAODCUKGBFG-VIZOYTHASA-N
MW356.36 g/mol
LogP0.64
Rot. Bonds8

About 2-[[[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]carbamothioylamino]methoxy]ethyl acetate

2-[[[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]carbamothioylamino]methoxy]ethyl acetate (PubChem CID 135499230) has the molecular formula C13H16N4O6S and a molecular weight of 356.36 g/mol. Its IUPAC name is 2-[[[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]carbamothioylamino]methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[[[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]carbamothioylamino]methoxy]ethyl acetate
PubChem CID135499230
Molecular FormulaC13H16N4O6S
Molecular Weight356.36 g/mol
Exact Mass356.08
IUPAC Name2-[[[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]carbamothioylamino]methoxy]ethyl acetate
SMILESCC(=O)OCCOCNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C13H16N4O6S/c1-9(18)23-5-4-22-8-14-13(24)16-15-7-10-6-11(17(20)21)2-3-12(10)19/h2-3,6-7,19H,4-5,8H2,1H3,(H2,14,16,24)/b15-7+
InChIKeyUWDFAODCUKGBFG-VIZOYTHASA-N
XLogP0.64
TPSA135.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135750481
1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135667289
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346
1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135745552
2-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitrobenzamide
CID 3358963
2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 135472513
1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135797160
4-acetamido-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 136662978
2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate
CID 6993529
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylfuran-2-carboxamide
CID 137122746
2-N,5-N-bis[(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2,5-dicarboxamide
CID 4111159
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135479340

Frequently Asked Questions

What is the IUPAC name of 2-[[[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]carbamothioylamino]methoxy]ethyl acetate?
The IUPAC name of 2-[[[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]carbamothioylamino]methoxy]ethyl acetate (CID 135499230) is 2-[[[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]carbamothioylamino]methoxy]ethyl acetate.
What is the SMILES notation for 2-[[[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]carbamothioylamino]methoxy]ethyl acetate?
The canonical SMILES for 2-[[[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]carbamothioylamino]methoxy]ethyl acetate is CC(=O)OCCOCNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[[[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]carbamothioylamino]methoxy]ethyl acetate?
The InChIKey is UWDFAODCUKGBFG-VIZOYTHASA-N. The full InChI is InChI=1S/C13H16N4O6S/c1-9(18)23-5-4-22-8-14-13(24)16-15-7-10-6-11(17(20)21)2-3-12(10)19/h2-3,6-7,19H,4-5,8H2,1H3,(H2,14,16,24)/b15-7+.
What are the key properties of 2-[[[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]carbamothioylamino]methoxy]ethyl acetate?
2-[[[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]carbamothioylamino]methoxy]ethyl acetate has a molecular weight of 356.36 g/mol, XLogP of 0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]carbamothioylamino]methoxy]ethyl acetate is sourced from PubChem (CID 135499230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).