(2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide

C11H14N4O4S — CID 154294390

IUPAC(2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide
SMILESCNC(=S)[C@@H](C)Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4S/c1-6-4-8(14(16)17)10(9(5-6)15(18)19)13-7(2)11(20)12-3/h4-5,7,13H,1-3H3,(H,12,20)/t7-/m1/s1
InChIKeyWUWPHBDXGHQSHK-SSDOTTSWSA-N
MW298.32 g/mol
LogP2.16
Rot. Bonds5

About (2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide

(2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide (PubChem CID 154294390) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is (2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide.

Molecular Properties

Compound Name(2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide
PubChem CID154294390
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name(2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide
SMILESCNC(=S)[C@@H](C)Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4S/c1-6-4-8(14(16)17)10(9(5-6)15(18)19)13-7(2)11(20)12-3/h4-5,7,13H,1-3H3,(H,12,20)/t7-/m1/s1
InChIKeyWUWPHBDXGHQSHK-SSDOTTSWSA-N
XLogP2.16
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide
CID 165340031
2-(4-methyl-2,6-dinitroanilino)pentanethioamide
CID 57104700
2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide
CID 154362237
N,2,4-trimethyl-6-nitroaniline
CID 10583519
2-(4-methyl-2,6-dinitroanilino)butanamide
CID 57083279
2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid
CID 3781177
(2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate
CID 7085200
2-chloro-N,4-dimethyl-6-nitroaniline
CID 21161522
2-(2,6-dinitroanilino)propanoic acid
CID 89114421
methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate
CID 7060364
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
(2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid
CID 71355743

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide?
The IUPAC name of (2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide (CID 154294390) is (2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide.
What is the SMILES notation for (2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide?
The canonical SMILES for (2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide is CNC(=S)[C@@H](C)Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-].
What is the InChIKey of (2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide?
The InChIKey is WUWPHBDXGHQSHK-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-6-4-8(14(16)17)10(9(5-6)15(18)19)13-7(2)11(20)12-3/h4-5,7,13H,1-3H3,(H,12,20)/t7-/m1/s1.
What are the key properties of (2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide?
(2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide has a molecular weight of 298.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide is sourced from PubChem (CID 154294390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).