(5E)-3-cyclohexyl-5-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

C20H27N3O2S — CID 171357726

IUPAC(5E)-3-cyclohexyl-5-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(N(C)C)ccc1/C=C1\C(=O)N(C2CCCCC2)C(=S)N1C
InChIInChI=1S/C20H27N3O2S/c1-21(2)16-11-10-14(18(13-16)25-4)12-17-19(24)23(20(26)22(17)3)15-8-6-5-7-9-15/h10-13,15H,5-9H2,1-4H3/b17-12+
InChIKeyUVBHZYFSOALPBG-SFQUDFHCSA-N
MW373.52 g/mol
LogP3.49
Rot. Bonds4

About (5E)-3-cyclohexyl-5-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

(5E)-3-cyclohexyl-5-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 171357726) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-5-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclohexyl-5-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID171357726
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name(5E)-3-cyclohexyl-5-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(N(C)C)ccc1/C=C1\C(=O)N(C2CCCCC2)C(=S)N1C
InChIInChI=1S/C20H27N3O2S/c1-21(2)16-11-10-14(18(13-16)25-4)12-17-19(24)23(20(26)22(17)3)15-8-6-5-7-9-15/h10-13,15H,5-9H2,1-4H3/b17-12+
InChIKeyUVBHZYFSOALPBG-SFQUDFHCSA-N
XLogP3.49
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5E)-3-cyclohexyl-5-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-cyclohexyl-5-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 171357726) is (5E)-3-cyclohexyl-5-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclohexyl-5-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-cyclohexyl-5-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is COc1cc(N(C)C)ccc1/C=C1\C(=O)N(C2CCCCC2)C(=S)N1C.
What is the InChIKey of (5E)-3-cyclohexyl-5-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UVBHZYFSOALPBG-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-21(2)16-11-10-14(18(13-16)25-4)12-17-19(24)23(20(26)22(17)3)15-8-6-5-7-9-15/h10-13,15H,5-9H2,1-4H3/b17-12+.
What are the key properties of (5E)-3-cyclohexyl-5-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
(5E)-3-cyclohexyl-5-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 373.52 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclohexyl-5-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 171357726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).