1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H18N4O4S — CID 3570441

IUPAC1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCN1C(=O)C(=Cc2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)NC1=S
InChIInChI=1S/C19H18N4O4S/c1-2-3-9-22-18(25)16(17(24)20-19(22)28)12-14-8-5-10-21(14)13-6-4-7-15(11-13)23(26)27/h4-8,10-12H,2-3,9H2,1H3,(H,20,24,28)
InChIKeyHUNMGLGNNKLFAV-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.81
Rot. Bonds6

About 1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3570441) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3570441
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCN1C(=O)C(=Cc2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)NC1=S
InChIInChI=1S/C19H18N4O4S/c1-2-3-9-22-18(25)16(17(24)20-19(22)28)12-14-8-5-10-21(14)13-6-4-7-15(11-13)23(26)27/h4-8,10-12H,2-3,9H2,1H3,(H,20,24,28)
InChIKeyHUNMGLGNNKLFAV-UHFFFAOYSA-N
XLogP2.81
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1302001
(5E)-1-[(4-fluorophenyl)methyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1311995
1-(4-methoxyphenyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1359612
(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2177880
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73254345
(4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one
CID 5294539
1-methyl-5-[(1-phenylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3995461
(5E)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236252
(5E)-1-(4-methoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021626
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4106049
5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1334695
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126113773

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3570441) is 1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCN1C(=O)C(=Cc2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)NC1=S.
What is the InChIKey of 1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HUNMGLGNNKLFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-2-3-9-22-18(25)16(17(24)20-19(22)28)12-14-8-5-10-21(14)13-6-4-7-15(11-13)23(26)27/h4-8,10-12H,2-3,9H2,1H3,(H,20,24,28).
What are the key properties of 1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 398.44 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3570441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).