5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H17N3O2S — CID 988173

IUPAC5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C21H17N3O2S/c1-13-16(11-17-19(25)22-21(27)23-20(17)26)15-9-5-6-10-18(15)24(13)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H2,22,23,25,26,27)
InChIKeyKEGCBRLFQCHGNL-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.91
Rot. Bonds3

About 5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 988173) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID988173
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C21H17N3O2S/c1-13-16(11-17-19(25)22-21(27)23-20(17)26)15-9-5-6-10-18(15)24(13)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H2,22,23,25,26,27)
InChIKeyKEGCBRLFQCHGNL-UHFFFAOYSA-N
XLogP2.91
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 988173) is 5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KEGCBRLFQCHGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-13-16(11-17-19(25)22-21(27)23-20(17)26)15-9-5-6-10-18(15)24(13)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H2,22,23,25,26,27).
What are the key properties of 5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 375.45 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 988173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).