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

C17H15N3O2S — CID 876351

IUPAC(5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\c2cn(C)c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C17H15N3O2S/c1-3-8-20-16(22)13(15(21)18-17(20)23)9-11-10-19(2)14-7-5-4-6-12(11)14/h3-7,9-10H,1,8H2,2H3,(H,18,21,23)/b13-9-
InChIKeyRFETVMLQILOEQN-LCYFTJDESA-N
MW325.39 g/mol
LogP1.99
Rot. Bonds3

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

(5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 876351) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is (5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID876351
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name(5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\c2cn(C)c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C17H15N3O2S/c1-3-8-20-16(22)13(15(21)18-17(20)23)9-11-10-19(2)14-7-5-4-6-12(11)14/h3-7,9-10H,1,8H2,2H3,(H,18,21,23)/b13-9-
InChIKeyRFETVMLQILOEQN-LCYFTJDESA-N
XLogP1.99
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 876351) is (5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C\c2cn(C)c3ccccc23)C(=O)NC1=S.
What is the InChIKey of (5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RFETVMLQILOEQN-LCYFTJDESA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-3-8-20-16(22)13(15(21)18-17(20)23)9-11-10-19(2)14-7-5-4-6-12(11)14/h3-7,9-10H,1,8H2,2H3,(H,18,21,23)/b13-9-.
What are the key properties of (5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 325.39 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 876351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).