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

C22H31N3O2S — CID 171358175

IUPAC(5E)-3-cyclohexyl-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2\C(=O)N(C3CCCCC3)C(=S)N2C)c(OC)c1
InChIInChI=1S/C22H31N3O2S/c1-5-24(6-2)18-13-12-16(20(15-18)27-4)14-19-21(26)25(22(28)23(19)3)17-10-8-7-9-11-17/h12-15,17H,5-11H2,1-4H3/b19-14+
InChIKeyWYHCWZKPITZWOW-XMHGGMMESA-N
MW401.58 g/mol
LogP4.27
Rot. Bonds6

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

(5E)-3-cyclohexyl-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 171358175) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclohexyl-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID171358175
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name(5E)-3-cyclohexyl-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2\C(=O)N(C3CCCCC3)C(=S)N2C)c(OC)c1
InChIInChI=1S/C22H31N3O2S/c1-5-24(6-2)18-13-12-16(20(15-18)27-4)14-19-21(26)25(22(28)23(19)3)17-10-8-7-9-11-17/h12-15,17H,5-11H2,1-4H3/b19-14+
InChIKeyWYHCWZKPITZWOW-XMHGGMMESA-N
XLogP4.27
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.27
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-(diethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-cyclohexyl-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 171358175) is (5E)-3-cyclohexyl-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclohexyl-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-cyclohexyl-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is CCN(CC)c1ccc(/C=C2\C(=O)N(C3CCCCC3)C(=S)N2C)c(OC)c1.
What is the InChIKey of (5E)-3-cyclohexyl-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WYHCWZKPITZWOW-XMHGGMMESA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-5-24(6-2)18-13-12-16(20(15-18)27-4)14-19-21(26)25(22(28)23(19)3)17-10-8-7-9-11-17/h12-15,17H,5-11H2,1-4H3/b19-14+.
What are the key properties of (5E)-3-cyclohexyl-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
(5E)-3-cyclohexyl-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 401.58 g/mol, XLogP of 4.27, 6 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-(diethylamino)-2-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 171358175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).