3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide

C16H28N4OS — CID 111581327

IUPAC3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)NCC(C)(C)c1cccs1
InChIInChI=1S/C16H28N4OS/c1-5-9-18-14(21)8-10-19-15(17-4)20-12-16(2,3)13-7-6-11-22-13/h6-7,11H,5,8-10,12H2,1-4H3,(H,18,21)(H2,17,19,20)
InChIKeyLPBPFMIAYFFBRY-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.11
Rot. Bonds8

About 3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide

3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide (PubChem CID 111581327) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is 3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide
PubChem CID111581327
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC Name3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)NCC(C)(C)c1cccs1
InChIInChI=1S/C16H28N4OS/c1-5-9-18-14(21)8-10-19-15(17-4)20-12-16(2,3)13-7-6-11-22-13/h6-7,11H,5,8-10,12H2,1-4H3,(H,18,21)(H2,17,19,20)
InChIKeyLPBPFMIAYFFBRY-UHFFFAOYSA-N
XLogP2.11
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.11
H-Bond Donors ≤ 53
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

2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111582712
1-(2-ethoxyethyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582132
methyl 7-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
CID 111582004
ethyl 7-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
CID 111582016
tert-butyl N-[2-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581497
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581303
3-[[N-[2-(4-ethylphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 109465150
1-(3-butoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582716
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581760
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582546
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582700
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111582655

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide?
The IUPAC name of 3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide (CID 111581327) is 3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide is CCCNC(=O)CCN/C(=N\C)NCC(C)(C)c1cccs1.
What is the InChIKey of 3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide?
The InChIKey is LPBPFMIAYFFBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-5-9-18-14(21)8-10-19-15(17-4)20-12-16(2,3)13-7-6-11-22-13/h6-7,11H,5,8-10,12H2,1-4H3,(H,18,21)(H2,17,19,20).
What are the key properties of 3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide?
3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide has a molecular weight of 324.49 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 111581327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).