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

C18H31IN4OS2 — CID 111628761

IUPAC1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCC(=O)N1CCc2sccc2C1.I
InChIInChI=1S/C18H30N4OS2.HI/c1-3-19-18(20-9-4-5-12-24-2)21-10-6-17(23)22-11-7-16-15(14-22)8-13-25-16;/h8,13H,3-7,9-12,14H2,1-2H3,(H2,19,20,21);1H
InChIKeyPYNAFJKQUYTEPH-UHFFFAOYSA-N
MW510.51 g/mol
LogP3.34
Rot. Bonds9

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

1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111628761) has the molecular formula C18H31IN4OS2 and a molecular weight of 510.51 g/mol. Its IUPAC name is 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111628761
Molecular FormulaC18H31IN4OS2
Molecular Weight510.51 g/mol
Exact Mass510.10
IUPAC Name1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCC(=O)N1CCc2sccc2C1.I
InChIInChI=1S/C18H30N4OS2.HI/c1-3-19-18(20-9-4-5-12-24-2)21-10-6-17(23)22-11-7-16-15(14-22)8-13-25-16;/h8,13H,3-7,9-12,14H2,1-2H3,(H2,19,20,21);1H
InChIKeyPYNAFJKQUYTEPH-UHFFFAOYSA-N
XLogP3.34
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
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'}, {'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-hexylguanidine;hydroiodide
CID 111161430
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-butan-2-yl-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethylguanidine
CID 110944506
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-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225374
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-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111628761) is 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;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-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\CCCCSC)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-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is PYNAFJKQUYTEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS2.HI/c1-3-19-18(20-9-4-5-12-24-2)21-10-6-17(23)22-11-7-16-15(14-22)8-13-25-16;/h8,13H,3-7,9-12,14H2,1-2H3,(H2,19,20,21);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-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 510.51 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111628761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).