N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide

C16H22IN5OS — CID 110954335

IUPACN-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1scnc1C)NCc1ccccc1.I
InChIInChI=1S/C16H21N5OS.HI/c1-12-14(23-11-21-12)15(22)18-8-9-19-16(17-2)20-10-13-6-4-3-5-7-13;/h3-7,11H,8-10H2,1-2H3,(H,18,22)(H2,17,19,20);1H
InChIKeyUSWWQXZQVJNHJA-UHFFFAOYSA-N
MW459.36 g/mol
LogP2.16
Rot. Bonds6

About N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide

N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (PubChem CID 110954335) has the molecular formula C16H22IN5OS and a molecular weight of 459.36 g/mol. Its IUPAC name is N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
PubChem CID110954335
Molecular FormulaC16H22IN5OS
Molecular Weight459.36 g/mol
Exact Mass459.06
IUPAC NameN-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1scnc1C)NCc1ccccc1.I
InChIInChI=1S/C16H21N5OS.HI/c1-12-14(23-11-21-12)15(22)18-8-9-19-16(17-2)20-10-13-6-4-3-5-7-13;/h3-7,11H,8-10H2,1-2H3,(H,18,22)(H2,17,19,20);1H
InChIKeyUSWWQXZQVJNHJA-UHFFFAOYSA-N
XLogP2.16
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 52.16
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111131084
N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111356877
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111845840
4-methyl-N-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide
CID 111417572
N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111881487
4-methyl-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide
CID 110949703
4-methyl-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 111342347
N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111694512
N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111649500
N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111248150
4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 111277323
4-methyl-N-[2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 111622572

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
The IUPAC name of N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (CID 110954335) is N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is C/N=C(\NCCNC(=O)c1scnc1C)NCc1ccccc1.I.
What is the InChIKey of N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
The InChIKey is USWWQXZQVJNHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS.HI/c1-12-14(23-11-21-12)15(22)18-8-9-19-16(17-2)20-10-13-6-4-3-5-7-13;/h3-7,11H,8-10H2,1-2H3,(H,18,22)(H2,17,19,20);1H.
What are the key properties of N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide has a molecular weight of 459.36 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is sourced from PubChem (CID 110954335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).