(5R)-3-[(2-cyclohexyloxy-4-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

C16H21N3O2S — CID 95271953

IUPAC(5R)-3-[(2-cyclohexyloxy-4-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESC[C@H]1NC(=S)N(Cc2ccnc(OC3CCCCC3)c2)C1=O
InChIInChI=1S/C16H21N3O2S/c1-11-15(20)19(16(22)18-11)10-12-7-8-17-14(9-12)21-13-5-3-2-4-6-13/h7-9,11,13H,2-6,10H2,1H3,(H,18,22)/t11-/m1/s1
InChIKeyDLCGVKKLEBCWJZ-LLVKDONJSA-N
MW319.43 g/mol
LogP2.40
Rot. Bonds4

About (5R)-3-[(2-cyclohexyloxy-4-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

(5R)-3-[(2-cyclohexyloxy-4-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 95271953) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is (5R)-3-[(2-cyclohexyloxy-4-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5R)-3-[(2-cyclohexyloxy-4-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID95271953
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name(5R)-3-[(2-cyclohexyloxy-4-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESC[C@H]1NC(=S)N(Cc2ccnc(OC3CCCCC3)c2)C1=O
InChIInChI=1S/C16H21N3O2S/c1-11-15(20)19(16(22)18-11)10-12-7-8-17-14(9-12)21-13-5-3-2-4-6-13/h7-9,11,13H,2-6,10H2,1H3,(H,18,22)/t11-/m1/s1
InChIKeyDLCGVKKLEBCWJZ-LLVKDONJSA-N
XLogP2.40
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R)-3-[(2-cyclohexyloxy-4-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(2-cyclohexyloxy-4-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5R)-3-[(2-cyclohexyloxy-4-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (CID 95271953) is (5R)-3-[(2-cyclohexyloxy-4-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5R)-3-[(2-cyclohexyloxy-4-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5R)-3-[(2-cyclohexyloxy-4-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is C[C@H]1NC(=S)N(Cc2ccnc(OC3CCCCC3)c2)C1=O.
What is the InChIKey of (5R)-3-[(2-cyclohexyloxy-4-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DLCGVKKLEBCWJZ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11-15(20)19(16(22)18-11)10-12-7-8-17-14(9-12)21-13-5-3-2-4-6-13/h7-9,11,13H,2-6,10H2,1H3,(H,18,22)/t11-/m1/s1.
What are the key properties of (5R)-3-[(2-cyclohexyloxy-4-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
(5R)-3-[(2-cyclohexyloxy-4-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 319.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(2-cyclohexyloxy-4-pyridinyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 95271953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).