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

C14H13N3O3S — CID 44560132

IUPACO-(2-pyridin-2-ylethyl) N-(4-nitrophenyl)carbamothioate
SMILESO=[N+]([O-])c1ccc(NC(=S)OCCc2ccccn2)cc1
InChIInChI=1S/C14H13N3O3S/c18-17(19)13-6-4-12(5-7-13)16-14(21)20-10-8-11-3-1-2-9-15-11/h1-7,9H,8,10H2,(H,16,21)
InChIKeyIOEXNVGANIOAHN-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.95
Rot. Bonds5

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

O-(2-pyridin-2-ylethyl) N-(4-nitrophenyl)carbamothioate (PubChem CID 44560132) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is O-(2-pyridin-2-ylethyl) N-(4-nitrophenyl)carbamothioate.

Molecular Properties

Compound NameO-(2-pyridin-2-ylethyl) N-(4-nitrophenyl)carbamothioate
PubChem CID44560132
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC NameO-(2-pyridin-2-ylethyl) N-(4-nitrophenyl)carbamothioate
SMILESO=[N+]([O-])c1ccc(NC(=S)OCCc2ccccn2)cc1
InChIInChI=1S/C14H13N3O3S/c18-17(19)13-6-4-12(5-7-13)16-14(21)20-10-8-11-3-1-2-9-15-11/h1-7,9H,8,10H2,(H,16,21)
InChIKeyIOEXNVGANIOAHN-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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Frequently Asked Questions

What is the IUPAC name of O-(2-pyridin-2-ylethyl) N-(4-nitrophenyl)carbamothioate?
The IUPAC name of O-(2-pyridin-2-ylethyl) N-(4-nitrophenyl)carbamothioate (CID 44560132) is O-(2-pyridin-2-ylethyl) N-(4-nitrophenyl)carbamothioate.
What is the SMILES notation for O-(2-pyridin-2-ylethyl) N-(4-nitrophenyl)carbamothioate?
The canonical SMILES for O-(2-pyridin-2-ylethyl) N-(4-nitrophenyl)carbamothioate is O=[N+]([O-])c1ccc(NC(=S)OCCc2ccccn2)cc1.
What is the InChIKey of O-(2-pyridin-2-ylethyl) N-(4-nitrophenyl)carbamothioate?
The InChIKey is IOEXNVGANIOAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c18-17(19)13-6-4-12(5-7-13)16-14(21)20-10-8-11-3-1-2-9-15-11/h1-7,9H,8,10H2,(H,16,21).
What are the key properties of O-(2-pyridin-2-ylethyl) N-(4-nitrophenyl)carbamothioate?
O-(2-pyridin-2-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-2-ylethyl) N-(4-nitrophenyl)carbamothioate is sourced from PubChem (CID 44560132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).