2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine

C21H26N6S — CID 14113352

IUPAC2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine
SMILESN/C(=N\CCCc1cnc[nH]1)NCCSC(c1ccccc1)c1ccccn1
InChIInChI=1S/C21H26N6S/c22-21(25-12-6-9-18-15-23-16-27-18)26-13-14-28-20(17-7-2-1-3-8-17)19-10-4-5-11-24-19/h1-5,7-8,10-11,15-16,20H,6,9,12-14H2,(H,23,27)(H3,22,25,26)
InChIKeyVLKXHVJDQKSHGN-UHFFFAOYSA-N
MW394.55 g/mol
LogP3.16
Rot. Bonds10

About 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine

2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine (PubChem CID 14113352) has the molecular formula C21H26N6S and a molecular weight of 394.55 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine.

Molecular Properties

Compound Name2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine
PubChem CID14113352
Molecular FormulaC21H26N6S
Molecular Weight394.55 g/mol
Exact Mass394.19
IUPAC Name2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine
SMILESN/C(=N\CCCc1cnc[nH]1)NCCSC(c1ccccc1)c1ccccn1
InChIInChI=1S/C21H26N6S/c22-21(25-12-6-9-18-15-23-16-27-18)26-13-14-28-20(17-7-2-1-3-8-17)19-10-4-5-11-24-19/h1-5,7-8,10-11,15-16,20H,6,9,12-14H2,(H,23,27)(H3,22,25,26)
InChIKeyVLKXHVJDQKSHGN-UHFFFAOYSA-N
XLogP3.16
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine?
The IUPAC name of 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine (CID 14113352) is 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine.
What is the SMILES notation for 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine?
The canonical SMILES for 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine is N/C(=N\CCCc1cnc[nH]1)NCCSC(c1ccccc1)c1ccccn1.
What is the InChIKey of 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine?
The InChIKey is VLKXHVJDQKSHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6S/c22-21(25-12-6-9-18-15-23-16-27-18)26-13-14-28-20(17-7-2-1-3-8-17)19-10-4-5-11-24-19/h1-5,7-8,10-11,15-16,20H,6,9,12-14H2,(H,23,27)(H3,22,25,26).
What are the key properties of 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine?
2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine has a molecular weight of 394.55 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine is sourced from PubChem (CID 14113352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).