1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-hexylguanidine;hydroiodide

C19H33IN4OS — CID 111161430

IUPAC1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-hexylguanidine;hydroiodide
SMILESCCCCCC/N=C(\NCC)NCCC(=O)N1CCc2sccc2C1.I
InChIInChI=1S/C19H32N4OS.HI/c1-3-5-6-7-11-21-19(20-4-2)22-12-8-18(24)23-13-9-17-16(15-23)10-14-25-17;/h10,14H,3-9,11-13,15H2,1-2H3,(H2,20,21,22);1H
InChIKeyVAXIRZUVTYINMD-UHFFFAOYSA-N
MW492.47 g/mol
LogP3.78
Rot. Bonds9

About 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-hexylguanidine;hydroiodide

1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-hexylguanidine;hydroiodide (PubChem CID 111161430) has the molecular formula C19H33IN4OS and a molecular weight of 492.47 g/mol. Its IUPAC name is 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-hexylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-hexylguanidine;hydroiodide
PubChem CID111161430
Molecular FormulaC19H33IN4OS
Molecular Weight492.47 g/mol
Exact Mass492.14
IUPAC Name1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-hexylguanidine;hydroiodide
SMILESCCCCCC/N=C(\NCC)NCCC(=O)N1CCc2sccc2C1.I
InChIInChI=1S/C19H32N4OS.HI/c1-3-5-6-7-11-21-19(20-4-2)22-12-8-18(24)23-13-9-17-16(15-23)10-14-25-17;/h10,14H,3-9,11-13,15H2,1-2H3,(H2,20,21,22);1H
InChIKeyVAXIRZUVTYINMD-UHFFFAOYSA-N
XLogP3.78
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628761
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978100
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111248766
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371443
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607776
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225374
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005524
1-butan-2-yl-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethylguanidine
CID 110944506
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432442
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948865
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190884
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002206

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-hexylguanidine;hydroiodide?
The IUPAC name of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-hexylguanidine;hydroiodide (CID 111161430) is 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-hexylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-hexylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-hexylguanidine;hydroiodide is CCCCCC/N=C(\NCC)NCCC(=O)N1CCc2sccc2C1.I.
What is the InChIKey of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-hexylguanidine;hydroiodide?
The InChIKey is VAXIRZUVTYINMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4OS.HI/c1-3-5-6-7-11-21-19(20-4-2)22-12-8-18(24)23-13-9-17-16(15-23)10-14-25-17;/h10,14H,3-9,11-13,15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-hexylguanidine;hydroiodide?
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-hexylguanidine;hydroiodide has a molecular weight of 492.47 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-hexylguanidine;hydroiodide is sourced from PubChem (CID 111161430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).