bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine

C28H28N6O6S2 — CID 139194362

IUPACbis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine
SMILESCCOC(=S)Nc1ccc([N+](=O)[O-])cc1.CCOC(=S)Nc1ccc([N+](=O)[O-])cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.2C9H10N2O3S/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-2-14-9(15)10-7-3-5-8(6-4-7)11(12)13/h1-8H;2*3-6H,2H2,1H3,(H,10,15)
InChIKeyZDWFUNYKTWKBOQ-UHFFFAOYSA-N
MW608.70 g/mol
LogP6.80
Rot. Bonds7

About bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine

bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine (PubChem CID 139194362) has the molecular formula C28H28N6O6S2 and a molecular weight of 608.70 g/mol. Its IUPAC name is bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine.

Molecular Properties

Compound Namebis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine
PubChem CID139194362
Molecular FormulaC28H28N6O6S2
Molecular Weight608.70 g/mol
Exact Mass608.15
IUPAC Namebis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine
SMILESCCOC(=S)Nc1ccc([N+](=O)[O-])cc1.CCOC(=S)Nc1ccc([N+](=O)[O-])cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.2C9H10N2O3S/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-2-14-9(15)10-7-3-5-8(6-4-7)11(12)13/h1-8H;2*3-6H,2H2,1H3,(H,10,15)
InChIKeyZDWFUNYKTWKBOQ-UHFFFAOYSA-N
XLogP6.80
TPSA154.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

O-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate
CID 44560177
O-ethyl N-pyridin-4-ylcarbamothioate
CID 14528943
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
O-hexadecyl N-(4-nitrophenyl)carbamothioate
CID 57068137
ethyl 2-oxo-2-(4-pyridin-4-ylanilino)acetate
CID 110461558
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991
(4-nitrophenyl)carbamothioyloxyphosphonamidic acid
CID 88794280
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide
CID 143657426
O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate
CID 5278728
1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea
CID 174381000
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676

Frequently Asked Questions

What is the IUPAC name of bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine?
The IUPAC name of bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine (CID 139194362) is bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine.
What is the SMILES notation for bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine?
The canonical SMILES for bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine is CCOC(=S)Nc1ccc([N+](=O)[O-])cc1.CCOC(=S)Nc1ccc([N+](=O)[O-])cc1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine?
The InChIKey is ZDWFUNYKTWKBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.2C9H10N2O3S/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-2-14-9(15)10-7-3-5-8(6-4-7)11(12)13/h1-8H;2*3-6H,2H2,1H3,(H,10,15).
What are the key properties of bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine?
bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine has a molecular weight of 608.70 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine is sourced from PubChem (CID 139194362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).