1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

C16H29N5S2 — CID 111829786

IUPAC1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESCCN/C(=N\CC1CCCN1CC)NCCCSc1nccs1
InChIInChI=1S/C16H29N5S2/c1-3-17-15(20-13-14-7-5-10-21(14)4-2)18-8-6-11-22-16-19-9-12-23-16/h9,12,14H,3-8,10-11,13H2,1-2H3,(H2,17,18,20)
InChIKeyDABSGHVXDYDNEA-UHFFFAOYSA-N
MW355.58 g/mol
LogP2.66
Rot. Bonds9

About 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (PubChem CID 111829786) has the molecular formula C16H29N5S2 and a molecular weight of 355.58 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
PubChem CID111829786
Molecular FormulaC16H29N5S2
Molecular Weight355.58 g/mol
Exact Mass355.19
IUPAC Name1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESCCN/C(=N\CC1CCCN1CC)NCCCSc1nccs1
InChIInChI=1S/C16H29N5S2/c1-3-17-15(20-13-14-7-5-10-21(14)4-2)18-8-6-11-22-16-19-9-12-23-16/h9,12,14H,3-8,10-11,13H2,1-2H3,(H2,17,18,20)
InChIKeyDABSGHVXDYDNEA-UHFFFAOYSA-N
XLogP2.66
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.58
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'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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Related Compounds

1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111829023
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111774387
1-ethyl-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111827461
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111263073
1-ethyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111829721
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111133997
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111261264
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 111262057
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111260535
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111759112
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111260851
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111664989

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (CID 111829786) is 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is CCN/C(=N\CC1CCCN1CC)NCCCSc1nccs1.
What is the InChIKey of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The InChIKey is DABSGHVXDYDNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5S2/c1-3-17-15(20-13-14-7-5-10-21(14)4-2)18-8-6-11-22-16-19-9-12-23-16/h9,12,14H,3-8,10-11,13H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine has a molecular weight of 355.58 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is sourced from PubChem (CID 111829786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).