(5R)-5-benzyl-3-(3-methylphenyl)-1-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C22H25N3O2S — CID 95795943

IUPAC(5R)-5-benzyl-3-(3-methylphenyl)-1-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cccc(N2C(=O)[C@@H](Cc3ccccc3)N(CN3CCOCC3)C2=S)c1
InChIInChI=1S/C22H25N3O2S/c1-17-6-5-9-19(14-17)25-21(26)20(15-18-7-3-2-4-8-18)24(22(25)28)16-23-10-12-27-13-11-23/h2-9,14,20H,10-13,15-16H2,1H3/t20-/m1/s1
InChIKeyRKJSZGJJDZRCCN-HXUWFJFHSA-N
MW395.53 g/mol
LogP2.83
Rot. Bonds5

About (5R)-5-benzyl-3-(3-methylphenyl)-1-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one

(5R)-5-benzyl-3-(3-methylphenyl)-1-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 95795943) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (5R)-5-benzyl-3-(3-methylphenyl)-1-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5R)-5-benzyl-3-(3-methylphenyl)-1-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID95795943
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(5R)-5-benzyl-3-(3-methylphenyl)-1-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cccc(N2C(=O)[C@@H](Cc3ccccc3)N(CN3CCOCC3)C2=S)c1
InChIInChI=1S/C22H25N3O2S/c1-17-6-5-9-19(14-17)25-21(26)20(15-18-7-3-2-4-8-18)24(22(25)28)16-23-10-12-27-13-11-23/h2-9,14,20H,10-13,15-16H2,1H3/t20-/m1/s1
InChIKeyRKJSZGJJDZRCCN-HXUWFJFHSA-N
XLogP2.83
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-benzyl-3-(3-methylphenyl)-1-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5R)-5-benzyl-3-(3-methylphenyl)-1-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 95795943) is (5R)-5-benzyl-3-(3-methylphenyl)-1-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5R)-5-benzyl-3-(3-methylphenyl)-1-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5R)-5-benzyl-3-(3-methylphenyl)-1-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one is Cc1cccc(N2C(=O)[C@@H](Cc3ccccc3)N(CN3CCOCC3)C2=S)c1.
What is the InChIKey of (5R)-5-benzyl-3-(3-methylphenyl)-1-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is RKJSZGJJDZRCCN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-17-6-5-9-19(14-17)25-21(26)20(15-18-7-3-2-4-8-18)24(22(25)28)16-23-10-12-27-13-11-23/h2-9,14,20H,10-13,15-16H2,1H3/t20-/m1/s1.
What are the key properties of (5R)-5-benzyl-3-(3-methylphenyl)-1-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
(5R)-5-benzyl-3-(3-methylphenyl)-1-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 395.53 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-benzyl-3-(3-methylphenyl)-1-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 95795943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).