(5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C25H28N2O2S — CID 126098435

IUPAC(5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(COc2ccccc2/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1
InChIInChI=1S/C25H28N2O2S/c1-18-12-14-19(15-13-18)17-29-23-11-7-6-8-20(23)16-22-24(28)27(25(30)26(22)2)21-9-4-3-5-10-21/h6-8,11-16,21H,3-5,9-10,17H2,1-2H3/b22-16-
InChIKeySTESNUCMHHULGR-JWGURIENSA-N
MW420.58 g/mol
LogP5.31
Rot. Bonds5

About (5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 126098435) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID126098435
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name(5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(COc2ccccc2/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1
InChIInChI=1S/C25H28N2O2S/c1-18-12-14-19(15-13-18)17-29-23-11-7-6-8-20(23)16-22-24(28)27(25(30)26(22)2)21-9-4-3-5-10-21/h6-8,11-16,21H,3-5,9-10,17H2,1-2H3/b22-16-
InChIKeySTESNUCMHHULGR-JWGURIENSA-N
XLogP5.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126097151
3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 4047467
(5Z)-3-cyclohexyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 6377348
(5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126093930
(5Z)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126086070
(5Z)-3-cyclohexyl-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126093451
(5Z)-1-methyl-3-phenyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126036700
(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 6263465
5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 1291741
(5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 18843587
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 44713939
(2E,5Z)-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18846135

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 126098435) is (5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1ccc(COc2ccccc2/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1.
What is the InChIKey of (5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is STESNUCMHHULGR-JWGURIENSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-18-12-14-19(15-13-18)17-29-23-11-7-6-8-20(23)16-22-24(28)27(25(30)26(22)2)21-9-4-3-5-10-21/h6-8,11-16,21H,3-5,9-10,17H2,1-2H3/b22-16-.
What are the key properties of (5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 420.58 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126098435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).