2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine

C20H28N4OS — CID 111067740

IUPAC2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/CC(C)N2CCc3sccc3C2)cc1
InChIInChI=1S/C20H28N4OS/c1-14(2)25-18-6-4-17(5-7-18)23-20(21)22-12-15(3)24-10-8-19-16(13-24)9-11-26-19/h4-7,9,11,14-15H,8,10,12-13H2,1-3H3,(H3,21,22,23)
InChIKeyQQTRRIDRPQJGRI-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.71
Rot. Bonds6

About 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111067740) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111067740
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/CC(C)N2CCc3sccc3C2)cc1
InChIInChI=1S/C20H28N4OS/c1-14(2)25-18-6-4-17(5-7-18)23-20(21)22-12-15(3)24-10-8-19-16(13-24)9-11-26-19/h4-7,9,11,14-15H,8,10,12-13H2,1-3H3,(H3,21,22,23)
InChIKeyQQTRRIDRPQJGRI-UHFFFAOYSA-N
XLogP3.71
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111078837
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-propan-2-ylguanidine
CID 111067700
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111067307
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111042416
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111060913
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110926321
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111078768
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111067735
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanimidamide
CID 60913679
2-(2-phenyl-2-pyrrolidin-1-ylethyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111029804
1-butan-2-yl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethylguanidine;hydroiodide
CID 110944065
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine
CID 111067320

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine (CID 111067740) is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine is CC(C)Oc1ccc(N/C(N)=N/CC(C)N2CCc3sccc3C2)cc1.
What is the InChIKey of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is QQTRRIDRPQJGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-14(2)25-18-6-4-17(5-7-18)23-20(21)22-12-15(3)24-10-8-19-16(13-24)9-11-26-19/h4-7,9,11,14-15H,8,10,12-13H2,1-3H3,(H3,21,22,23).
What are the key properties of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine?
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 372.54 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111067740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).