(5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H23N3O3S — CID 2187898

IUPAC(5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)/C(=C/c2ccc(N(CC)CC)cc2OC)C(=O)NC1=S
InChIInChI=1S/C18H23N3O3S/c1-5-20(6-2)13-9-8-12(15(11-13)24-4)10-14-16(22)19-18(25)21(7-3)17(14)23/h8-11H,5-7H2,1-4H3,(H,19,22,25)/b14-10+
InChIKeyNCFYDEOFZYGJSQ-GXDHUFHOSA-N
MW361.47 g/mol
LogP2.19
Rot. Bonds6

About (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2187898) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2187898
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name(5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)/C(=C/c2ccc(N(CC)CC)cc2OC)C(=O)NC1=S
InChIInChI=1S/C18H23N3O3S/c1-5-20(6-2)13-9-8-12(15(11-13)24-4)10-14-16(22)19-18(25)21(7-3)17(14)23/h8-11H,5-7H2,1-4H3,(H,19,22,25)/b14-10+
InChIKeyNCFYDEOFZYGJSQ-GXDHUFHOSA-N
XLogP2.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2187898) is (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)/C(=C/c2ccc(N(CC)CC)cc2OC)C(=O)NC1=S.
What is the InChIKey of (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NCFYDEOFZYGJSQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-5-20(6-2)13-9-8-12(15(11-13)24-4)10-14-16(22)19-18(25)21(7-3)17(14)23/h8-11H,5-7H2,1-4H3,(H,19,22,25)/b14-10+.
What are the key properties of (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 361.47 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2187898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).