(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

C16H21N3OS — CID 5400787

IUPAC(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(N(CC)CC)cc2)NC1=S
InChIInChI=1S/C16H21N3OS/c1-4-18(5-2)13-9-7-12(8-10-13)11-14-15(20)19(6-3)16(21)17-14/h7-11H,4-6H2,1-3H3,(H,17,21)/b14-11-
InChIKeyIZHOPYPVXILENA-KAMYIIQDSA-N
MW303.43 g/mol
LogP2.61
Rot. Bonds5

About (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 5400787) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID5400787
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(N(CC)CC)cc2)NC1=S
InChIInChI=1S/C16H21N3OS/c1-4-18(5-2)13-9-7-12(8-10-13)11-14-15(20)19(6-3)16(21)17-14/h7-11H,4-6H2,1-3H3,(H,17,21)/b14-11-
InChIKeyIZHOPYPVXILENA-KAMYIIQDSA-N
XLogP2.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 5400787) is (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(N(CC)CC)cc2)NC1=S.
What is the InChIKey of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is IZHOPYPVXILENA-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-4-18(5-2)13-9-7-12(8-10-13)11-14-15(20)19(6-3)16(21)17-14/h7-11H,4-6H2,1-3H3,(H,17,21)/b14-11-.
What are the key properties of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 303.43 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5400787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).