5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H24N4O4S — CID 2883762

IUPAC5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)CN(CC(C)C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H24N4O4S/c1-11(2)9-22(10-12(3)4)15-6-5-13(8-16(15)23(26)27)7-14-17(24)20-19(28)21-18(14)25/h5-8,11-12H,9-10H2,1-4H3,(H2,20,21,24,25,28)
InChIKeyBWEKPQUKWLNUKX-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.63
Rot. Bonds7

About 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2883762) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2883762
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)CN(CC(C)C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H24N4O4S/c1-11(2)9-22(10-12(3)4)15-6-5-13(8-16(15)23(26)27)7-14-17(24)20-19(28)21-18(14)25/h5-8,11-12H,9-10H2,1-4H3,(H2,20,21,24,25,28)
InChIKeyBWEKPQUKWLNUKX-UHFFFAOYSA-N
XLogP2.63
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

Mls000736906
CID 678138
5-[[4-(Dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2840530
5-[[4-(Dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2839791
5-[4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzylidene]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 2921986
5-[4-(4-benzoyl-1-piperazinyl)-3-nitrobenzylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2922136
3-nitro-N-({[2-(4-propionyl-1-piperazinyl)phenyl]amino}carbonothioyl)benzamide
CID 2944124
5-[2-(4-Ethyl-piperazin-1-yl)-5-nitro-benzylidene]-pyrimidine-2,4,6-trione
CID 4886334
5-[2-(4-Acetyl-piperazin-1-yl)-5-nitro-benzylidene]-pyrimidine-2,4,6-trione
CID 4969765
1-allyl-5-[4-(diethylamino)benzylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 754706
5-{[4-(Dimethylamino)-3-nitrophenyl]methylidene}-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3099761
(Z)-1-benzyl-5-(4-(dimethylamino)-3-nitrobenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 5757786
5-{[3-Nitro-4-(1,2,3,4-tetrahydroisoquinolin-2-YL)phenyl]methylidene}-1,3-diazinane-2,4,6-trione
CID 2921676

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2883762) is 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(C)CN(CC(C)C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BWEKPQUKWLNUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-11(2)9-22(10-12(3)4)15-6-5-13(8-16(15)23(26)27)7-14-17(24)20-19(28)21-18(14)25/h5-8,11-12H,9-10H2,1-4H3,(H2,20,21,24,25,28).
What are the key properties of 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 404.49 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2883762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).