O-(4-methyl-3-nitrophenyl) N,N-diethylcarbamothioate

C12H16N2O3S — CID 2725276

IUPACO-(4-methyl-3-nitrophenyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)Oc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3S/c1-4-13(5-2)12(18)17-10-7-6-9(3)11(8-10)14(15)16/h6-8H,4-5H2,1-3H3
InChIKeyDJDXGYMMPPLKDG-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.91
Rot. Bonds4

About O-(4-methyl-3-nitrophenyl) N,N-diethylcarbamothioate

O-(4-methyl-3-nitrophenyl) N,N-diethylcarbamothioate (PubChem CID 2725276) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is O-(4-methyl-3-nitrophenyl) N,N-diethylcarbamothioate.

Molecular Properties

Compound NameO-(4-methyl-3-nitrophenyl) N,N-diethylcarbamothioate
PubChem CID2725276
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameO-(4-methyl-3-nitrophenyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)Oc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3S/c1-4-13(5-2)12(18)17-10-7-6-9(3)11(8-10)14(15)16/h6-8H,4-5H2,1-3H3
InChIKeyDJDXGYMMPPLKDG-UHFFFAOYSA-N
XLogP2.91
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-methyl-2-nitro-4-propan-2-yloxybenzene
CID 68969048
1-methyl-2-nitro-4-prop-2-enoxybenzene
CID 66739699
O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate
CID 57156490
4-methyl-3-nitrophenol
CID 16271
1,4-dimethyl-2-nitrobenzene
CID 20849377
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
[3-(dimethylamino)-4-methylphenyl] acetate;1-(4-methyl-3-nitrophenyl)ethanone
CID 54025741
N-ethyl-4-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 24529355
methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
CID 62911658
N'-(4-ethoxybenzoyl)-4-methyl-3-nitrobenzohydrazide
CID 26187335
N,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 24525780
3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol
CID 113468956

Frequently Asked Questions

What is the IUPAC name of O-(4-methyl-3-nitrophenyl) N,N-diethylcarbamothioate?
The IUPAC name of O-(4-methyl-3-nitrophenyl) N,N-diethylcarbamothioate (CID 2725276) is O-(4-methyl-3-nitrophenyl) N,N-diethylcarbamothioate.
What is the SMILES notation for O-(4-methyl-3-nitrophenyl) N,N-diethylcarbamothioate?
The canonical SMILES for O-(4-methyl-3-nitrophenyl) N,N-diethylcarbamothioate is CCN(CC)C(=S)Oc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of O-(4-methyl-3-nitrophenyl) N,N-diethylcarbamothioate?
The InChIKey is DJDXGYMMPPLKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-4-13(5-2)12(18)17-10-7-6-9(3)11(8-10)14(15)16/h6-8H,4-5H2,1-3H3.
What are the key properties of O-(4-methyl-3-nitrophenyl) N,N-diethylcarbamothioate?
O-(4-methyl-3-nitrophenyl) N,N-diethylcarbamothioate has a molecular weight of 268.34 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-methyl-3-nitrophenyl) N,N-diethylcarbamothioate is sourced from PubChem (CID 2725276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).