N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide

C13H22N4O2S — CID 110941288

IUPACN-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESC/N=C(/NCCCNC(=O)c1cccs1)NCCOC
InChIInChI=1S/C13H22N4O2S/c1-14-13(17-8-9-19-2)16-7-4-6-15-12(18)11-5-3-10-20-11/h3,5,10H,4,6-9H2,1-2H3,(H,15,18)(H2,14,16,17)
InChIKeyWVPHYDKOZVRXHF-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.68
Rot. Bonds8

About N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide

N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 110941288) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
PubChem CID110941288
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC NameN-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESC/N=C(/NCCCNC(=O)c1cccs1)NCCOC
InChIInChI=1S/C13H22N4O2S/c1-14-13(17-8-9-19-2)16-7-4-6-15-12(18)11-5-3-10-20-11/h3,5,10H,4,6-9H2,1-2H3,(H,15,18)(H2,14,16,17)
InChIKeyWVPHYDKOZVRXHF-UHFFFAOYSA-N
XLogP0.68
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide
CID 111161643
N-[3-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111942759
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111257915
N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109473956
N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111629083
N-[3-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111711080
N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111635787
N-[3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111946593
N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111191880
N-[3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111683255
N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111647918
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 110941288) is N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide is C/N=C(/NCCCNC(=O)c1cccs1)NCCOC.
What is the InChIKey of N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is WVPHYDKOZVRXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-14-13(17-8-9-19-2)16-7-4-6-15-12(18)11-5-3-10-20-11/h3,5,10H,4,6-9H2,1-2H3,(H,15,18)(H2,14,16,17).
What are the key properties of N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 298.41 g/mol, XLogP of 0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 110941288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).