N,N-diethyl-3-[[N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

C15H28IN5OS — CID 111941834

IUPACN,N-diethyl-3-[[N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\Cc1cnc(C)s1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C15H27N5OS.HI/c1-5-16-15(19-11-13-10-18-12(4)22-13)17-9-8-14(21)20(6-2)7-3;/h10H,5-9,11H2,1-4H3,(H2,16,17,19);1H
InChIKeyUTGNYNCMOZIWLH-UHFFFAOYSA-N
MW453.39 g/mol
LogP2.38
Rot. Bonds8

About N,N-diethyl-3-[[N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

N,N-diethyl-3-[[N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111941834) has the molecular formula C15H28IN5OS and a molecular weight of 453.39 g/mol. Its IUPAC name is N,N-diethyl-3-[[N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-3-[[N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111941834
Molecular FormulaC15H28IN5OS
Molecular Weight453.39 g/mol
Exact Mass453.11
IUPAC NameN,N-diethyl-3-[[N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\Cc1cnc(C)s1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C15H27N5OS.HI/c1-5-16-15(19-11-13-10-18-12(4)22-13)17-9-8-14(21)20(6-2)7-3;/h10H,5-9,11H2,1-4H3,(H2,16,17,19);1H
InChIKeyUTGNYNCMOZIWLH-UHFFFAOYSA-N
XLogP2.38
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111151239
1-ethyl-3-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110977063
1-tert-butyl-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110964276
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111531292
N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111893717
3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111131429
N,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide
CID 111942003
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004624
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111276628
1-ethyl-3-(2-ethylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111890797
3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111131430
N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111603726

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111941834) is N,N-diethyl-3-[[N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-3-[[N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N,N-diethyl-3-[[N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\Cc1cnc(C)s1)NCCC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-3-[[N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is UTGNYNCMOZIWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5OS.HI/c1-5-16-15(19-11-13-10-18-12(4)22-13)17-9-8-14(21)20(6-2)7-3;/h10H,5-9,11H2,1-4H3,(H2,16,17,19);1H.
What are the key properties of N,N-diethyl-3-[[N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
N,N-diethyl-3-[[N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 453.39 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[N-ethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111941834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).