4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione

C11H13N3O2S — CID 74604471

IUPAC4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione
SMILESCC1CC(c2cccc([N+](=O)[O-])c2)NC(=S)N1
InChIInChI=1S/C11H13N3O2S/c1-7-5-10(13-11(17)12-7)8-3-2-4-9(6-8)14(15)16/h2-4,6-7,10H,5H2,1H3,(H2,12,13,17)
InChIKeyWFQJNOADAGBSSR-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.89
Rot. Bonds2

About 4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione

4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione (PubChem CID 74604471) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione.

Molecular Properties

Compound Name4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione
PubChem CID74604471
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione
SMILESCC1CC(c2cccc([N+](=O)[O-])c2)NC(=S)N1
InChIInChI=1S/C11H13N3O2S/c1-7-5-10(13-11(17)12-7)8-3-2-4-9(6-8)14(15)16/h2-4,6-7,10H,5H2,1H3,(H2,12,13,17)
InChIKeyWFQJNOADAGBSSR-UHFFFAOYSA-N
XLogP1.89
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81416951
4-[2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine;dihydrochloride
CID 21499420
(3-nitrophenyl)cycloheptane
CID 142001294
(4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione
CID 11609022
1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene
CID 102548755
(3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 56972023
N-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 46134927
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405
1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 11930657
(2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane
CID 786807
2-(3-nitrophenyl)cyclopropane-1-sulfonyl chloride
CID 82368538
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione?
The IUPAC name of 4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione (CID 74604471) is 4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione.
What is the SMILES notation for 4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione?
The canonical SMILES for 4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione is CC1CC(c2cccc([N+](=O)[O-])c2)NC(=S)N1.
What is the InChIKey of 4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione?
The InChIKey is WFQJNOADAGBSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-7-5-10(13-11(17)12-7)8-3-2-4-9(6-8)14(15)16/h2-4,6-7,10H,5H2,1H3,(H2,12,13,17).
What are the key properties of 4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione?
4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione has a molecular weight of 251.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione is sourced from PubChem (CID 74604471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).