1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine

C20H28N4S — CID 111125925

IUPAC1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCC(c1ccccc1)N1CCc2sccc2C1)NC(C)C
InChIInChI=1S/C20H28N4S/c1-15(2)23-20(21-3)22-13-18(16-7-5-4-6-8-16)24-11-9-19-17(14-24)10-12-25-19/h4-8,10,12,15,18H,9,11,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyVGOAVYPCPPJHNF-UHFFFAOYSA-N
MW356.54 g/mol
LogP3.42
Rot. Bonds5

About 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine (PubChem CID 111125925) has the molecular formula C20H28N4S and a molecular weight of 356.54 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine
PubChem CID111125925
Molecular FormulaC20H28N4S
Molecular Weight356.54 g/mol
Exact Mass356.20
IUPAC Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCC(c1ccccc1)N1CCc2sccc2C1)NC(C)C
InChIInChI=1S/C20H28N4S/c1-15(2)23-20(21-3)22-13-18(16-7-5-4-6-8-16)24-11-9-19-17(14-24)10-12-25-19/h4-8,10,12,15,18H,9,11,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyVGOAVYPCPPJHNF-UHFFFAOYSA-N
XLogP3.42
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 53.42
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-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2,3-dimethylguanidine
CID 47092705
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111126538
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110940037
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109432263
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952520
2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]acetamide
CID 119853305
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111343309
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929622
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743069
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258270
1-benzoyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]pyrrolidine-2-carboxamide
CID 112826999
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-propan-2-ylphenyl)ethyl]-2-(methylamino)acetamide
CID 120703810

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine (CID 111125925) is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine is C/N=C(/NCC(c1ccccc1)N1CCc2sccc2C1)NC(C)C.
What is the InChIKey of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine?
The InChIKey is VGOAVYPCPPJHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4S/c1-15(2)23-20(21-3)22-13-18(16-7-5-4-6-8-16)24-11-9-19-17(14-24)10-12-25-19/h4-8,10,12,15,18H,9,11,13-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine?
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine has a molecular weight of 356.54 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111125925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).