1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide

C17H31IN4S — CID 110944065

IUPAC1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCc2sccc2C1)NC(C)CC.I
InChIInChI=1S/C17H30N4S.HI/c1-5-13(3)20-17(18-6-2)19-11-14(4)21-9-7-16-15(12-21)8-10-22-16;/h8,10,13-14H,5-7,9,11-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyRMCCHNCCTQZKPV-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.47
Rot. Bonds6

About 1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide

1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 110944065) has the molecular formula C17H31IN4S and a molecular weight of 450.43 g/mol. Its IUPAC name is 1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide
PubChem CID110944065
Molecular FormulaC17H31IN4S
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC Name1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCc2sccc2C1)NC(C)CC.I
InChIInChI=1S/C17H30N4S.HI/c1-5-13(3)20-17(18-6-2)19-11-14(4)21-9-7-16-15(12-21)8-10-22-16;/h8,10,13-14H,5-7,9,11-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyRMCCHNCCTQZKPV-UHFFFAOYSA-N
XLogP3.47
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416762
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111221856
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350846
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665097
N-[2-[[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927215
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971966
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642667
1-butan-2-yl-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110944383
(3R)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550333
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-propan-2-ylguanidine
CID 111067700
1-butan-2-yl-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethylguanidine
CID 110944506
N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205039

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide (CID 110944065) is 1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(C)N1CCc2sccc2C1)NC(C)CC.I.
What is the InChIKey of 1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide?
The InChIKey is RMCCHNCCTQZKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S.HI/c1-5-13(3)20-17(18-6-2)19-11-14(4)21-9-7-16-15(12-21)8-10-22-16;/h8,10,13-14H,5-7,9,11-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide?
1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 450.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110944065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).