3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide

C13H22N4OS — CID 111259245

IUPAC3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
SMILESCCN/C(=N\Cc1cccs1)NCCC(=O)N(C)C
InChIInChI=1S/C13H22N4OS/c1-4-14-13(15-8-7-12(18)17(2)3)16-10-11-6-5-9-19-11/h5-6,9H,4,7-8,10H2,1-3H3,(H2,14,15,16)
InChIKeyQJUJJMVPUHALGJ-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.28
Rot. Bonds6

About 3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide

3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide (PubChem CID 111259245) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
PubChem CID111259245
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
SMILESCCN/C(=N\Cc1cccs1)NCCC(=O)N(C)C
InChIInChI=1S/C13H22N4OS/c1-4-14-13(15-8-7-12(18)17(2)3)16-10-11-6-5-9-19-11/h5-6,9H,4,7-8,10H2,1-3H3,(H2,14,15,16)
InChIKeyQJUJJMVPUHALGJ-UHFFFAOYSA-N
XLogP1.28
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.28
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

1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-3-propyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111225400
2-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111284392
1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 110974619
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257389
1-amino-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 116513135
1-ethyl-3-prop-2-ynyl-2-(thiophen-2-ylmethyl)guanidine
CID 111260173
1-ethyl-3-(2-methylpropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111178780
3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111259168
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 111259601
3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111848218

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide (CID 111259245) is 3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide is CCN/C(=N\Cc1cccs1)NCCC(=O)N(C)C.
What is the InChIKey of 3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide?
The InChIKey is QJUJJMVPUHALGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-4-14-13(15-8-7-12(18)17(2)3)16-10-11-6-5-9-19-11/h5-6,9H,4,7-8,10H2,1-3H3,(H2,14,15,16).
What are the key properties of 3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide?
3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide has a molecular weight of 282.41 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 111259245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).