2-(4-methyl-2,6-dinitroanilino)pentanethioamide

C12H16N4O4S — CID 57104700

IUPAC2-(4-methyl-2,6-dinitroanilino)pentanethioamide
SMILESCCCC(Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-])C(N)=S
InChIInChI=1S/C12H16N4O4S/c1-3-4-8(12(13)21)14-11-9(15(17)18)5-7(2)6-10(11)16(19)20/h5-6,8,14H,3-4H2,1-2H3,(H2,13,21)
InChIKeyJJKQDFVXNXNUCU-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.68
Rot. Bonds7

About 2-(4-methyl-2,6-dinitroanilino)pentanethioamide

2-(4-methyl-2,6-dinitroanilino)pentanethioamide (PubChem CID 57104700) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-(4-methyl-2,6-dinitroanilino)pentanethioamide.

Molecular Properties

Compound Name2-(4-methyl-2,6-dinitroanilino)pentanethioamide
PubChem CID57104700
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name2-(4-methyl-2,6-dinitroanilino)pentanethioamide
SMILESCCCC(Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-])C(N)=S
InChIInChI=1S/C12H16N4O4S/c1-3-4-8(12(13)21)14-11-9(15(17)18)5-7(2)6-10(11)16(19)20/h5-6,8,14H,3-4H2,1-2H3,(H2,13,21)
InChIKeyJJKQDFVXNXNUCU-UHFFFAOYSA-N
XLogP2.68
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.68
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'}

Analyze 2-(4-methyl-2,6-dinitroanilino)pentanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methyl-2,6-dinitroanilino)butanamide
CID 57083279
methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate
CID 7060364
(2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide
CID 154294390
2-[(5-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 66278043
ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide
CID 165340031
2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine
CID 54236924
2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid
CID 3781177
N-(2,4-dimethyl-6-nitrophenyl)propanamide
CID 66522913
(2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate
CID 7085200
2,5-dimethyl-3-nitrobenzamide
CID 119008464
N,2,4-trimethyl-6-nitroaniline
CID 10583519
2-(aminomethyl)-N-(4-methyl-2-nitrophenyl)pentanamide
CID 65225301

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2,6-dinitroanilino)pentanethioamide?
The IUPAC name of 2-(4-methyl-2,6-dinitroanilino)pentanethioamide (CID 57104700) is 2-(4-methyl-2,6-dinitroanilino)pentanethioamide.
What is the SMILES notation for 2-(4-methyl-2,6-dinitroanilino)pentanethioamide?
The canonical SMILES for 2-(4-methyl-2,6-dinitroanilino)pentanethioamide is CCCC(Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-])C(N)=S.
What is the InChIKey of 2-(4-methyl-2,6-dinitroanilino)pentanethioamide?
The InChIKey is JJKQDFVXNXNUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-3-4-8(12(13)21)14-11-9(15(17)18)5-7(2)6-10(11)16(19)20/h5-6,8,14H,3-4H2,1-2H3,(H2,13,21).
What are the key properties of 2-(4-methyl-2,6-dinitroanilino)pentanethioamide?
2-(4-methyl-2,6-dinitroanilino)pentanethioamide has a molecular weight of 312.35 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2,6-dinitroanilino)pentanethioamide is sourced from PubChem (CID 57104700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).