5-phenyl-2-(pyrrolidin-1-ylmethylsulfanyl)-4,5-dihydro-1H-imidazole

C14H19N3S — CID 169004868

IUPAC5-phenyl-2-(pyrrolidin-1-ylmethylsulfanyl)-4,5-dihydro-1H-imidazole
SMILESc1ccc(C2CN=C(SCN3CCCC3)N2)cc1
InChIInChI=1S/C14H19N3S/c1-2-6-12(7-3-1)13-10-15-14(16-13)18-11-17-8-4-5-9-17/h1-3,6-7,13H,4-5,8-11H2,(H,15,16)
InChIKeyRMFRFHKAQBWZOX-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.47
Rot. Bonds3

About 5-phenyl-2-(pyrrolidin-1-ylmethylsulfanyl)-4,5-dihydro-1H-imidazole

5-phenyl-2-(pyrrolidin-1-ylmethylsulfanyl)-4,5-dihydro-1H-imidazole (PubChem CID 169004868) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 5-phenyl-2-(pyrrolidin-1-ylmethylsulfanyl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name5-phenyl-2-(pyrrolidin-1-ylmethylsulfanyl)-4,5-dihydro-1H-imidazole
PubChem CID169004868
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name5-phenyl-2-(pyrrolidin-1-ylmethylsulfanyl)-4,5-dihydro-1H-imidazole
SMILESc1ccc(C2CN=C(SCN3CCCC3)N2)cc1
InChIInChI=1S/C14H19N3S/c1-2-6-12(7-3-1)13-10-15-14(16-13)18-11-17-8-4-5-9-17/h1-3,6-7,13H,4-5,8-11H2,(H,15,16)
InChIKeyRMFRFHKAQBWZOX-UHFFFAOYSA-N
XLogP2.47
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-(pyrrolidin-1-ylmethylsulfanyl)-4,5-dihydro-1H-imidazole?
The IUPAC name of 5-phenyl-2-(pyrrolidin-1-ylmethylsulfanyl)-4,5-dihydro-1H-imidazole (CID 169004868) is 5-phenyl-2-(pyrrolidin-1-ylmethylsulfanyl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 5-phenyl-2-(pyrrolidin-1-ylmethylsulfanyl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for 5-phenyl-2-(pyrrolidin-1-ylmethylsulfanyl)-4,5-dihydro-1H-imidazole is c1ccc(C2CN=C(SCN3CCCC3)N2)cc1.
What is the InChIKey of 5-phenyl-2-(pyrrolidin-1-ylmethylsulfanyl)-4,5-dihydro-1H-imidazole?
The InChIKey is RMFRFHKAQBWZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-2-6-12(7-3-1)13-10-15-14(16-13)18-11-17-8-4-5-9-17/h1-3,6-7,13H,4-5,8-11H2,(H,15,16).
What are the key properties of 5-phenyl-2-(pyrrolidin-1-ylmethylsulfanyl)-4,5-dihydro-1H-imidazole?
5-phenyl-2-(pyrrolidin-1-ylmethylsulfanyl)-4,5-dihydro-1H-imidazole has a molecular weight of 261.39 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-(pyrrolidin-1-ylmethylsulfanyl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 169004868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).