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

C17H21N3OS — CID 19548618

IUPAC(5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2/NC(=S)N(C3CC3)C2=O)cc1
InChIInChI=1S/C17H21N3OS/c1-3-19(4-2)13-7-5-12(6-8-13)11-15-16(21)20(14-9-10-14)17(22)18-15/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,18,22)/b15-11+
InChIKeyALPAMGANPXVZOS-RVDMUPIBSA-N
MW315.44 g/mol
LogP2.75
Rot. Bonds5

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

(5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548618) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19548618
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2/NC(=S)N(C3CC3)C2=O)cc1
InChIInChI=1S/C17H21N3OS/c1-3-19(4-2)13-7-5-12(6-8-13)11-15-16(21)20(14-9-10-14)17(22)18-15/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,18,22)/b15-11+
InChIKeyALPAMGANPXVZOS-RVDMUPIBSA-N
XLogP2.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.75
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

3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4114691
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5400787
3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396065
3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride
CID 91962014
(5E)-3-cyclohexyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547697
(5E)-3-cyclopropyl-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548720
ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 1283326
(5E)-3-cyclohexyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547716
(5E)-3-(3-chloropropyl)-5-[[4-(diethylamino)phenyl]methylidene]imidazolidine-2,4-dione
CID 118050435
methyl 2-[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126083422
(5E)-3-cyclohexyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547690
(5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548623

Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19548618) is (5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCN(CC)c1ccc(/C=C2/NC(=S)N(C3CC3)C2=O)cc1.
What is the InChIKey of (5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ALPAMGANPXVZOS-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-3-19(4-2)13-7-5-12(6-8-13)11-15-16(21)20(14-9-10-14)17(22)18-15/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,18,22)/b15-11+.
What are the key properties of (5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 315.44 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).