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

C16H28N4OS — CID 111161643

IUPACN-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide
SMILESCCCCCCN/C(=N\C)NCCCNC(=O)c1cccs1
InChIInChI=1S/C16H28N4OS/c1-3-4-5-6-10-19-16(17-2)20-12-8-11-18-15(21)14-9-7-13-22-14/h7,9,13H,3-6,8,10-12H2,1-2H3,(H,18,21)(H2,17,19,20)
InChIKeyNNDUDLZENKXWDX-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.61
Rot. Bonds10

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

N-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide (PubChem CID 111161643) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is N-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide
PubChem CID111161643
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC NameN-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide
SMILESCCCCCCN/C(=N\C)NCCCNC(=O)c1cccs1
InChIInChI=1S/C16H28N4OS/c1-3-4-5-6-10-19-16(17-2)20-12-8-11-18-15(21)14-9-7-13-22-14/h7,9,13H,3-6,8,10-12H2,1-2H3,(H,18,21)(H2,17,19,20)
InChIKeyNNDUDLZENKXWDX-UHFFFAOYSA-N
XLogP2.61
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 110941288
N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111629083
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111257915
N-[3-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111942759
N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111635787
N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109473956
N-[3-[[ethylamino-(pentylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111130027
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-(hexylcarbamothioyl)thiophene-2-carboxamide
CID 19187816
1-hexyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111161241
N-[3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111535702

Frequently Asked Questions

What is the IUPAC name of N-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide (CID 111161643) is N-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide is CCCCCCN/C(=N\C)NCCCNC(=O)c1cccs1.
What is the InChIKey of N-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide?
The InChIKey is NNDUDLZENKXWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-3-4-5-6-10-19-16(17-2)20-12-8-11-18-15(21)14-9-7-13-22-14/h7,9,13H,3-6,8,10-12H2,1-2H3,(H,18,21)(H2,17,19,20).
What are the key properties of N-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide?
N-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide has a molecular weight of 324.49 g/mol, XLogP of 2.61, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111161643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).