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

C18H21N3O2S — CID 754706

IUPAC(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\c2ccc(N(CC)CC)cc2)C(=O)NC1=S
InChIInChI=1S/C18H21N3O2S/c1-4-11-21-17(23)15(16(22)19-18(21)24)12-13-7-9-14(10-8-13)20(5-2)6-3/h4,7-10,12H,1,5-6,11H2,2-3H3,(H,19,22,24)/b15-12-
InChIKeyCLHOMIRRHFTDEW-QINSGFPZSA-N
MW343.45 g/mol
LogP2.35
Rot. Bonds6

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

(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 754706) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID754706
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\c2ccc(N(CC)CC)cc2)C(=O)NC1=S
InChIInChI=1S/C18H21N3O2S/c1-4-11-21-17(23)15(16(22)19-18(21)24)12-13-7-9-14(10-8-13)20(5-2)6-3/h4,7-10,12H,1,5-6,11H2,2-3H3,(H,19,22,24)/b15-12-
InChIKeyCLHOMIRRHFTDEW-QINSGFPZSA-N
XLogP2.35
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.35
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': 'anil_di_alk_B(251)', '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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 754706) is (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C\c2ccc(N(CC)CC)cc2)C(=O)NC1=S.
What is the InChIKey of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CLHOMIRRHFTDEW-QINSGFPZSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-4-11-21-17(23)15(16(22)19-18(21)24)12-13-7-9-14(10-8-13)20(5-2)6-3/h4,7-10,12H,1,5-6,11H2,2-3H3,(H,19,22,24)/b15-12-.
What are the key properties of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 343.45 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 754706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).