1-ethyl-3-(2-pyridin-2-ylethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

C16H23N5S2 — CID 111828435

IUPAC1-ethyl-3-(2-pyridin-2-ylethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESCCN/C(=N\CCCSc1nccs1)NCCc1ccccn1
InChIInChI=1S/C16H23N5S2/c1-2-17-15(20-10-7-14-6-3-4-8-18-14)19-9-5-12-22-16-21-11-13-23-16/h3-4,6,8,11,13H,2,5,7,9-10,12H2,1H3,(H2,17,19,20)
InChIKeyDPMVHVVRRUZWCE-UHFFFAOYSA-N
MW349.53 g/mol
LogP2.82
Rot. Bonds9

About 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

1-ethyl-3-(2-pyridin-2-ylethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (PubChem CID 111828435) has the molecular formula C16H23N5S2 and a molecular weight of 349.53 g/mol. Its IUPAC name is 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-pyridin-2-ylethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
PubChem CID111828435
Molecular FormulaC16H23N5S2
Molecular Weight349.53 g/mol
Exact Mass349.14
IUPAC Name1-ethyl-3-(2-pyridin-2-ylethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESCCN/C(=N\CCCSc1nccs1)NCCc1ccccn1
InChIInChI=1S/C16H23N5S2/c1-2-17-15(20-10-7-14-6-3-4-8-18-14)19-9-5-12-22-16-21-11-13-23-16/h3-4,6,8,11,13H,2,5,7,9-10,12H2,1H3,(H2,17,19,20)
InChIKeyDPMVHVVRRUZWCE-UHFFFAOYSA-N
XLogP2.82
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 52.82
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-3-pentyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111827461
1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111829023
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
1-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111194136
methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate
CID 111194562
1-ethyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111829721
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192314
1,3-diethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 86777068
1,2,3-tris(2-pyridin-2-ylethyl)guanidine
CID 102500512
2-(3-cyclopentylpropyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192665
1-ethyl-2-(3-imidazol-1-ylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194497
2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192511

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (CID 111828435) is 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is CCN/C(=N\CCCSc1nccs1)NCCc1ccccn1.
What is the InChIKey of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The InChIKey is DPMVHVVRRUZWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S2/c1-2-17-15(20-10-7-14-6-3-4-8-18-14)19-9-5-12-22-16-21-11-13-23-16/h3-4,6,8,11,13H,2,5,7,9-10,12H2,1H3,(H2,17,19,20).
What are the key properties of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine has a molecular weight of 349.53 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is sourced from PubChem (CID 111828435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).