N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline

C10H12N4O4S — CID 92529730

IUPACN-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline
SMILESCS[C@@H](C)/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O4S/c1-7(19-2)6-11-12-9-4-3-8(13(15)16)5-10(9)14(17)18/h3-7,12H,1-2H3/b11-6+/t7-/m0/s1
InChIKeyMDTLCKSUWLYASZ-KEXZDQNZSA-N
MW284.30 g/mol
LogP2.65
Rot. Bonds6

About N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline

N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline (PubChem CID 92529730) has the molecular formula C10H12N4O4S and a molecular weight of 284.30 g/mol. Its IUPAC name is N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline
PubChem CID92529730
Molecular FormulaC10H12N4O4S
Molecular Weight284.30 g/mol
Exact Mass284.06
IUPAC NameN-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline
SMILESCS[C@@H](C)/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O4S/c1-7(19-2)6-11-12-9-4-3-8(13(15)16)5-10(9)14(17)18/h3-7,12H,1-2H3/b11-6+/t7-/m0/s1
InChIKeyMDTLCKSUWLYASZ-KEXZDQNZSA-N
XLogP2.65
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline
CID 132993789
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781
ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 129382287
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
2,4-dinitro-N-[[(E)-pent-2-enylidene]amino]aniline
CID 131874424
N-[[tert-butyl(dimethyl)silyl]methylideneamino]-2,4-dinitroaniline
CID 4556942
2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 5139236
2,4-dinitro-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6282029
N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline
CID 22462640

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline (CID 92529730) is N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline is CS[C@@H](C)/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline?
The InChIKey is MDTLCKSUWLYASZ-KEXZDQNZSA-N. The full InChI is InChI=1S/C10H12N4O4S/c1-7(19-2)6-11-12-9-4-3-8(13(15)16)5-10(9)14(17)18/h3-7,12H,1-2H3/b11-6+/t7-/m0/s1.
What are the key properties of N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline?
N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline has a molecular weight of 284.30 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 92529730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).