1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine

C20H26N4OS — CID 111901085

IUPAC1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCCC(=O)N1CCc2sccc2C1)NCc1cccc(C)c1
InChIInChI=1S/C20H26N4OS/c1-15-4-3-5-16(12-15)13-23-20(21-2)22-9-6-19(25)24-10-7-18-17(14-24)8-11-26-18/h3-5,8,11-12H,6-7,9-10,13-14H2,1-2H3,(H2,21,22,23)
InChIKeyIFNSDBRKRLEDLI-UHFFFAOYSA-N
MW370.52 g/mol
LogP2.70
Rot. Bonds5

About 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine

1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine (PubChem CID 111901085) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
PubChem CID111901085
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCCC(=O)N1CCc2sccc2C1)NCc1cccc(C)c1
InChIInChI=1S/C20H26N4OS/c1-15-4-3-5-16(12-15)13-23-20(21-2)22-9-6-19(25)24-10-7-18-17(14-24)8-11-26-18/h3-5,8,11-12H,6-7,9-10,13-14H2,1-2H3,(H2,21,22,23)
InChIKeyIFNSDBRKRLEDLI-UHFFFAOYSA-N
XLogP2.70
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.70
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'}

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Related Compounds

1-benzyl-3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methylguanidine;hydroiodide
CID 110953409
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854510
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231015
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394379
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]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974871
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956180
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373489
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111606423
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852105
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362673
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974449

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine (CID 111901085) is 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine is C/N=C(/NCCC(=O)N1CCc2sccc2C1)NCc1cccc(C)c1.
What is the InChIKey of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
The InChIKey is IFNSDBRKRLEDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-15-4-3-5-16(12-15)13-23-20(21-2)22-9-6-19(25)24-10-7-18-17(14-24)8-11-26-18/h3-5,8,11-12H,6-7,9-10,13-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine has a molecular weight of 370.52 g/mol, XLogP of 2.70, 5 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]-2-methyl-3-[(3-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111901085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).