O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate

C10H12N2O4S — CID 57156490

IUPACO-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate
SMILESCOc1ccc(OC(=S)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O4S/c1-11(2)10(17)16-9-5-4-7(15-3)6-8(9)12(13)14/h4-6H,1-3H3
InChIKeyRXGJROHIBGQYCW-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.83
Rot. Bonds3

About O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate

O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate (PubChem CID 57156490) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate
PubChem CID57156490
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC NameO-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate
SMILESCOc1ccc(OC(=S)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O4S/c1-11(2)10(17)16-9-5-4-7(15-3)6-8(9)12(13)14/h4-6H,1-3H3
InChIKeyRXGJROHIBGQYCW-UHFFFAOYSA-N
XLogP1.83
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.83
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

(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
(4-methoxy-2-nitrophenyl) 2-iodobenzoate
CID 55340774
4-(4-methoxy-2-nitrophenoxy)aniline
CID 54908814
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
CID 29015972
(4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate
CID 134043678
2-(4-methoxy-2-nitrophenoxy)cyclopentan-1-ol
CID 60879534
(4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate
CID 76859394
(4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate
CID 55340689
(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate
CID 55478552
(4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
CID 55500285
5-methoxy-N,N-dimethyl-2-nitroaniline
CID 19827456

Frequently Asked Questions

What is the IUPAC name of O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate?
The IUPAC name of O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate (CID 57156490) is O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate is COc1ccc(OC(=S)N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate?
The InChIKey is RXGJROHIBGQYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-11(2)10(17)16-9-5-4-7(15-3)6-8(9)12(13)14/h4-6H,1-3H3.
What are the key properties of O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate?
O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate has a molecular weight of 256.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 57156490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).