N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide

C16H28N4OS — CID 111893717

IUPACN,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1sccc1C)NCCC(=O)N(CC)CC
InChIInChI=1S/C16H28N4OS/c1-5-17-16(19-12-14-13(4)9-11-22-14)18-10-8-15(21)20(6-2)7-3/h9,11H,5-8,10,12H2,1-4H3,(H2,17,18,19)
InChIKeySTOUARKFFLZVRB-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.37
Rot. Bonds8

About N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide

N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide (PubChem CID 111893717) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
PubChem CID111893717
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC NameN,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1sccc1C)NCCC(=O)N(CC)CC
InChIInChI=1S/C16H28N4OS/c1-5-17-16(19-12-14-13(4)9-11-22-14)18-10-8-15(21)20(6-2)7-3/h9,11H,5-8,10,12H2,1-4H3,(H2,17,18,19)
InChIKeySTOUARKFFLZVRB-UHFFFAOYSA-N
XLogP2.37
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.37
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

methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
CID 111893901
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111892765
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111892764
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111892790
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine
CID 111587983
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111893633
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111892535
3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111131430
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893685
3-[[N'-[[4-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111941503
3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111131429
N,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide
CID 111942003

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide (CID 111893717) is N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide is CCN/C(=N\Cc1sccc1C)NCCC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide?
The InChIKey is STOUARKFFLZVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-5-17-16(19-12-14-13(4)9-11-22-14)18-10-8-15(21)20(6-2)7-3/h9,11H,5-8,10,12H2,1-4H3,(H2,17,18,19).
What are the key properties of N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide?
N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide has a molecular weight of 324.49 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111893717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).