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

C18H31IN4OS — CID 110978100

IUPAC1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(C)C)NCCC(=O)N1CCc2sccc2C1.I
InChIInChI=1S/C18H30N4OS.HI/c1-4-19-18(20-9-5-14(2)3)21-10-6-17(23)22-11-7-16-15(13-22)8-12-24-16;/h8,12,14H,4-7,9-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyZWTPQWBSWSKCMK-UHFFFAOYSA-N
MW478.44 g/mol
LogP3.24
Rot. Bonds7

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

1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 110978100) has the molecular formula C18H31IN4OS and a molecular weight of 478.44 g/mol. Its IUPAC name is 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
PubChem CID110978100
Molecular FormulaC18H31IN4OS
Molecular Weight478.44 g/mol
Exact Mass478.13
IUPAC Name1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(C)C)NCCC(=O)N1CCc2sccc2C1.I
InChIInChI=1S/C18H30N4OS.HI/c1-4-19-18(20-9-5-14(2)3)21-10-6-17(23)22-11-7-16-15(13-22)8-12-24-16;/h8,12,14H,4-7,9-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyZWTPQWBSWSKCMK-UHFFFAOYSA-N
XLogP3.24
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 53.24
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

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-hexylguanidine;hydroiodide
CID 111161430
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-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]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607776
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-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005524
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]-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-(1-methoxypropan-2-yl)guanidine
CID 111237803
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-[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-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide (CID 110978100) is 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(3-methylbutyl)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-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide is CCN/C(=N\CCC(C)C)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-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is ZWTPQWBSWSKCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS.HI/c1-4-19-18(20-9-5-14(2)3)21-10-6-17(23)22-11-7-16-15(13-22)8-12-24-16;/h8,12,14H,4-7,9-11,13H2,1-3H3,(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-(3-methylbutyl)guanidine;hydroiodide?
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 478.44 g/mol, XLogP of 3.24, 7 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-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110978100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).