O-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate

C14H13N3O3S — CID 44560177

IUPACO-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate
SMILESO=[N+]([O-])c1ccc(NC(=S)OCCc2ccncc2)cc1
InChIInChI=1S/C14H13N3O3S/c18-17(19)13-3-1-12(2-4-13)16-14(21)20-10-7-11-5-8-15-9-6-11/h1-6,8-9H,7,10H2,(H,16,21)
InChIKeyUOVCJSNHBFVXCB-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.95
Rot. Bonds5

About O-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate

O-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate (PubChem CID 44560177) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is O-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate.

Molecular Properties

Compound NameO-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate
PubChem CID44560177
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC NameO-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate
SMILESO=[N+]([O-])c1ccc(NC(=S)OCCc2ccncc2)cc1
InChIInChI=1S/C14H13N3O3S/c18-17(19)13-3-1-12(2-4-13)16-14(21)20-10-7-11-5-8-15-9-6-11/h1-6,8-9H,7,10H2,(H,16,21)
InChIKeyUOVCJSNHBFVXCB-UHFFFAOYSA-N
XLogP2.95
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine
CID 139194362
O-hexadecyl N-(4-nitrophenyl)carbamothioate
CID 57068137
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
(4-nitrophenyl)carbamothioyloxyphosphonamidic acid
CID 88794280
O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate
CID 5278728
4-nitropyridine;hydrate
CID 132647818
(4-nitrophenyl) N-pyridin-4-ylcarbamate
CID 10355188
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
CID 8624584
O-ethyl N-pyridin-4-ylcarbamothioate
CID 14528943

Frequently Asked Questions

What is the IUPAC name of O-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate?
The IUPAC name of O-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate (CID 44560177) is O-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate.
What is the SMILES notation for O-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate?
The canonical SMILES for O-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate is O=[N+]([O-])c1ccc(NC(=S)OCCc2ccncc2)cc1.
What is the InChIKey of O-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate?
The InChIKey is UOVCJSNHBFVXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c18-17(19)13-3-1-12(2-4-13)16-14(21)20-10-7-11-5-8-15-9-6-11/h1-6,8-9H,7,10H2,(H,16,21).
What are the key properties of O-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate?
O-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate has a molecular weight of 303.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate is sourced from PubChem (CID 44560177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).