O-[2-(3-bromo-2-pyridinyl)-4-nitrophenyl] N,N-dimethylcarbamothioate

C14H12BrN3O3S — CID 12778060

IUPACO-[2-(3-bromo-2-pyridinyl)-4-nitrophenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1ccc([N+](=O)[O-])cc1-c1ncccc1Br
InChIInChI=1S/C14H12BrN3O3S/c1-17(2)14(22)21-12-6-5-9(18(19)20)8-10(12)13-11(15)4-3-7-16-13/h3-8H,1-2H3
InChIKeyBDZRVOLSOBBMDV-UHFFFAOYSA-N
MW382.24 g/mol
LogP3.64
Rot. Bonds3

About O-[2-(3-bromo-2-pyridinyl)-4-nitrophenyl] N,N-dimethylcarbamothioate

O-[2-(3-bromo-2-pyridinyl)-4-nitrophenyl] N,N-dimethylcarbamothioate (PubChem CID 12778060) has the molecular formula C14H12BrN3O3S and a molecular weight of 382.24 g/mol. Its IUPAC name is O-[2-(3-bromo-2-pyridinyl)-4-nitrophenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[2-(3-bromo-2-pyridinyl)-4-nitrophenyl] N,N-dimethylcarbamothioate
PubChem CID12778060
Molecular FormulaC14H12BrN3O3S
Molecular Weight382.24 g/mol
Exact Mass380.98
IUPAC NameO-[2-(3-bromo-2-pyridinyl)-4-nitrophenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1ccc([N+](=O)[O-])cc1-c1ncccc1Br
InChIInChI=1S/C14H12BrN3O3S/c1-17(2)14(22)21-12-6-5-9(18(19)20)8-10(12)13-11(15)4-3-7-16-13/h3-8H,1-2H3
InChIKeyBDZRVOLSOBBMDV-UHFFFAOYSA-N
XLogP3.64
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 53.64
H-Bond Donors ≤ 50
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

O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate
CID 72735076
2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol
CID 135429554
O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate
CID 57156490
2-(2-fluoro-5-nitrophenyl)pyrimidine
CID 22473571
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460
[2-[3-(methoxymethoxy)-2-pyridinyl]-4-nitrophenyl]-phenylmethanone
CID 160595838
3-bromo-N-(2-bromo-5-nitrophenyl)pyridine-2-carboxamide
CID 107519192
1-(3-bromo-2-pyridinyl)-6-nitroindazole
CID 61374684
N,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline
CID 18512278
3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine
CID 102975217
3-bromo-2-(2,4-dimethylphenyl)pyridine
CID 83920163
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylpropanamide
CID 103013438

Frequently Asked Questions

What is the IUPAC name of O-[2-(3-bromo-2-pyridinyl)-4-nitrophenyl] N,N-dimethylcarbamothioate?
The IUPAC name of O-[2-(3-bromo-2-pyridinyl)-4-nitrophenyl] N,N-dimethylcarbamothioate (CID 12778060) is O-[2-(3-bromo-2-pyridinyl)-4-nitrophenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[2-(3-bromo-2-pyridinyl)-4-nitrophenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[2-(3-bromo-2-pyridinyl)-4-nitrophenyl] N,N-dimethylcarbamothioate is CN(C)C(=S)Oc1ccc([N+](=O)[O-])cc1-c1ncccc1Br.
What is the InChIKey of O-[2-(3-bromo-2-pyridinyl)-4-nitrophenyl] N,N-dimethylcarbamothioate?
The InChIKey is BDZRVOLSOBBMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3S/c1-17(2)14(22)21-12-6-5-9(18(19)20)8-10(12)13-11(15)4-3-7-16-13/h3-8H,1-2H3.
What are the key properties of O-[2-(3-bromo-2-pyridinyl)-4-nitrophenyl] N,N-dimethylcarbamothioate?
O-[2-(3-bromo-2-pyridinyl)-4-nitrophenyl] N,N-dimethylcarbamothioate has a molecular weight of 382.24 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(3-bromo-2-pyridinyl)-4-nitrophenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 12778060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).