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

C20H27N3OS — CID 4114691

IUPAC3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN(CC)c1ccc(C=C2NC(=S)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C20H27N3OS/c1-3-22(4-2)16-12-10-15(11-13-16)14-18-19(24)23(20(25)21-18)17-8-6-5-7-9-17/h10-14,17H,3-9H2,1-2H3,(H,21,25)
InChIKeyOOILCPJHIRDBSU-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.92
Rot. Bonds5

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

3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 4114691) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID4114691
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN(CC)c1ccc(C=C2NC(=S)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C20H27N3OS/c1-3-22(4-2)16-12-10-15(11-13-16)14-18-19(24)23(20(25)21-18)17-8-6-5-7-9-17/h10-14,17H,3-9H2,1-2H3,(H,21,25)
InChIKeyOOILCPJHIRDBSU-UHFFFAOYSA-N
XLogP3.92
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.92
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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Related Compounds

(5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548618
(5E)-3-cyclohexyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547697
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5400787
ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 1283326
methyl 2-[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126083422
(5E)-3-cyclohexyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547716
(5E)-3-cyclohexyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547690
3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396065
(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126096600
3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4114695
(5E)-3-cyclohexyl-5-[(2-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547700
3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride
CID 91962014

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 4114691) is 3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCN(CC)c1ccc(C=C2NC(=S)N(C3CCCCC3)C2=O)cc1.
What is the InChIKey of 3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OOILCPJHIRDBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-3-22(4-2)16-12-10-15(11-13-16)14-18-19(24)23(20(25)21-18)17-8-6-5-7-9-17/h10-14,17H,3-9H2,1-2H3,(H,21,25).
What are the key properties of 3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 357.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4114691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).