(4-chlorophenyl)-[3-methyl-2-(3-thiomorpholin-4-ylpropylsulfanyl)imidazol-4-yl]methanone

C18H22ClN3OS2 — CID 68680543

IUPAC(4-chlorophenyl)-[3-methyl-2-(3-thiomorpholin-4-ylpropylsulfanyl)imidazol-4-yl]methanone
SMILESCn1c(C(=O)c2ccc(Cl)cc2)cnc1SCCCN1CCSCC1
InChIInChI=1S/C18H22ClN3OS2/c1-21-16(17(23)14-3-5-15(19)6-4-14)13-20-18(21)25-10-2-7-22-8-11-24-12-9-22/h3-6,13H,2,7-12H2,1H3
InChIKeyDACOGDIENVRULJ-UHFFFAOYSA-N
MW395.98 g/mol
LogP3.84
Rot. Bonds7

About (4-chlorophenyl)-[3-methyl-2-(3-thiomorpholin-4-ylpropylsulfanyl)imidazol-4-yl]methanone

(4-chlorophenyl)-[3-methyl-2-(3-thiomorpholin-4-ylpropylsulfanyl)imidazol-4-yl]methanone (PubChem CID 68680543) has the molecular formula C18H22ClN3OS2 and a molecular weight of 395.98 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-methyl-2-(3-thiomorpholin-4-ylpropylsulfanyl)imidazol-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-methyl-2-(3-thiomorpholin-4-ylpropylsulfanyl)imidazol-4-yl]methanone
PubChem CID68680543
Molecular FormulaC18H22ClN3OS2
Molecular Weight395.98 g/mol
Exact Mass395.09
IUPAC Name(4-chlorophenyl)-[3-methyl-2-(3-thiomorpholin-4-ylpropylsulfanyl)imidazol-4-yl]methanone
SMILESCn1c(C(=O)c2ccc(Cl)cc2)cnc1SCCCN1CCSCC1
InChIInChI=1S/C18H22ClN3OS2/c1-21-16(17(23)14-3-5-15(19)6-4-14)13-20-18(21)25-10-2-7-22-8-11-24-12-9-22/h3-6,13H,2,7-12H2,1H3
InChIKeyDACOGDIENVRULJ-UHFFFAOYSA-N
XLogP3.84
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.98
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-methyl-2-(3-thiomorpholin-4-ylpropylsulfanyl)imidazol-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-methyl-2-(3-thiomorpholin-4-ylpropylsulfanyl)imidazol-4-yl]methanone (CID 68680543) is (4-chlorophenyl)-[3-methyl-2-(3-thiomorpholin-4-ylpropylsulfanyl)imidazol-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-methyl-2-(3-thiomorpholin-4-ylpropylsulfanyl)imidazol-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-methyl-2-(3-thiomorpholin-4-ylpropylsulfanyl)imidazol-4-yl]methanone is Cn1c(C(=O)c2ccc(Cl)cc2)cnc1SCCCN1CCSCC1.
What is the InChIKey of (4-chlorophenyl)-[3-methyl-2-(3-thiomorpholin-4-ylpropylsulfanyl)imidazol-4-yl]methanone?
The InChIKey is DACOGDIENVRULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OS2/c1-21-16(17(23)14-3-5-15(19)6-4-14)13-20-18(21)25-10-2-7-22-8-11-24-12-9-22/h3-6,13H,2,7-12H2,1H3.
What are the key properties of (4-chlorophenyl)-[3-methyl-2-(3-thiomorpholin-4-ylpropylsulfanyl)imidazol-4-yl]methanone?
(4-chlorophenyl)-[3-methyl-2-(3-thiomorpholin-4-ylpropylsulfanyl)imidazol-4-yl]methanone has a molecular weight of 395.98 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-methyl-2-(3-thiomorpholin-4-ylpropylsulfanyl)imidazol-4-yl]methanone is sourced from PubChem (CID 68680543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).