3-[2-[(5-benzyl-4,5-dihydro-1H-imidazol-2-yl)sulfanyl]ethyl]pyridine;methane

C18H23N3S — CID 165002994

IUPAC3-[2-[(5-benzyl-4,5-dihydro-1H-imidazol-2-yl)sulfanyl]ethyl]pyridine;methane
SMILESC.c1ccc(CC2CN=C(SCCc3cccnc3)N2)cc1
InChIInChI=1S/C17H19N3S.CH4/c1-2-5-14(6-3-1)11-16-13-19-17(20-16)21-10-8-15-7-4-9-18-12-15;/h1-7,9,12,16H,8,10-11,13H2,(H,19,20);1H4
InChIKeyINPNIDDEDGZDHM-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.56
Rot. Bonds5

About 3-[2-[(5-benzyl-4,5-dihydro-1H-imidazol-2-yl)sulfanyl]ethyl]pyridine;methane

3-[2-[(5-benzyl-4,5-dihydro-1H-imidazol-2-yl)sulfanyl]ethyl]pyridine;methane (PubChem CID 165002994) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is 3-[2-[(5-benzyl-4,5-dihydro-1H-imidazol-2-yl)sulfanyl]ethyl]pyridine;methane.

Molecular Properties

Compound Name3-[2-[(5-benzyl-4,5-dihydro-1H-imidazol-2-yl)sulfanyl]ethyl]pyridine;methane
PubChem CID165002994
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name3-[2-[(5-benzyl-4,5-dihydro-1H-imidazol-2-yl)sulfanyl]ethyl]pyridine;methane
SMILESC.c1ccc(CC2CN=C(SCCc3cccnc3)N2)cc1
InChIInChI=1S/C17H19N3S.CH4/c1-2-5-14(6-3-1)11-16-13-19-17(20-16)21-10-8-15-7-4-9-18-12-15;/h1-7,9,12,16H,8,10-11,13H2,(H,19,20);1H4
InChIKeyINPNIDDEDGZDHM-UHFFFAOYSA-N
XLogP3.56
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-benzyl-4,5-dihydro-1H-imidazol-2-yl)sulfanyl]ethyl]pyridine;methane?
The IUPAC name of 3-[2-[(5-benzyl-4,5-dihydro-1H-imidazol-2-yl)sulfanyl]ethyl]pyridine;methane (CID 165002994) is 3-[2-[(5-benzyl-4,5-dihydro-1H-imidazol-2-yl)sulfanyl]ethyl]pyridine;methane.
What is the SMILES notation for 3-[2-[(5-benzyl-4,5-dihydro-1H-imidazol-2-yl)sulfanyl]ethyl]pyridine;methane?
The canonical SMILES for 3-[2-[(5-benzyl-4,5-dihydro-1H-imidazol-2-yl)sulfanyl]ethyl]pyridine;methane is C.c1ccc(CC2CN=C(SCCc3cccnc3)N2)cc1.
What is the InChIKey of 3-[2-[(5-benzyl-4,5-dihydro-1H-imidazol-2-yl)sulfanyl]ethyl]pyridine;methane?
The InChIKey is INPNIDDEDGZDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S.CH4/c1-2-5-14(6-3-1)11-16-13-19-17(20-16)21-10-8-15-7-4-9-18-12-15;/h1-7,9,12,16H,8,10-11,13H2,(H,19,20);1H4.
What are the key properties of 3-[2-[(5-benzyl-4,5-dihydro-1H-imidazol-2-yl)sulfanyl]ethyl]pyridine;methane?
3-[2-[(5-benzyl-4,5-dihydro-1H-imidazol-2-yl)sulfanyl]ethyl]pyridine;methane has a molecular weight of 313.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-benzyl-4,5-dihydro-1H-imidazol-2-yl)sulfanyl]ethyl]pyridine;methane is sourced from PubChem (CID 165002994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).