N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide

C16H28N4OS — CID 111956647

IUPACN-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCc1ccc(CN/C(=N/C)NCCC(=O)NC(C)CC)s1
InChIInChI=1S/C16H28N4OS/c1-5-12(3)20-15(21)9-10-18-16(17-4)19-11-14-8-7-13(6-2)22-14/h7-8,12H,5-6,9-11H2,1-4H3,(H,20,21)(H2,17,18,19)
InChIKeyWLSQFTBYESEBDP-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.28
Rot. Bonds8

About N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide

N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111956647) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111956647
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC NameN-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCc1ccc(CN/C(=N/C)NCCC(=O)NC(C)CC)s1
InChIInChI=1S/C16H28N4OS/c1-5-12(3)20-15(21)9-10-18-16(17-4)19-11-14-8-7-13(6-2)22-14/h7-8,12H,5-6,9-11H2,1-4H3,(H,20,21)(H2,17,18,19)
InChIKeyWLSQFTBYESEBDP-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
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

N-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111534604
N-[2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111928531
N-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111531982
N-butan-2-yl-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 110970995
N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111228643
N-cyclopentyl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111957672
3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111956787
N-butan-2-yl-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide
CID 110979277
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001803
N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111937618
methyl 6-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111957467
N-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111356850

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide (CID 111956647) is N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide is CCc1ccc(CN/C(=N/C)NCCC(=O)NC(C)CC)s1.
What is the InChIKey of N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is WLSQFTBYESEBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-5-12(3)20-15(21)9-10-18-16(17-4)19-11-14-8-7-13(6-2)22-14/h7-8,12H,5-6,9-11H2,1-4H3,(H,20,21)(H2,17,18,19).
What are the key properties of N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 324.49 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111956647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).