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

C17H24IN5OS — CID 110949703

IUPAC4-methyl-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1scnc1C)NC(C)c1ccccc1.I
InChIInChI=1S/C17H23N5OS.HI/c1-12(14-7-5-4-6-8-14)22-17(18-3)20-10-9-19-16(23)15-13(2)21-11-24-15;/h4-8,11-12H,9-10H2,1-3H3,(H,19,23)(H2,18,20,22);1H
InChIKeyVKETUOPWWBPLKN-UHFFFAOYSA-N
MW473.38 g/mol
LogP2.73
Rot. Bonds6

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

4-methyl-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide (PubChem CID 110949703) has the molecular formula C17H24IN5OS and a molecular weight of 473.38 g/mol. Its IUPAC name is 4-methyl-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide.

Molecular Properties

Compound Name4-methyl-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide
PubChem CID110949703
Molecular FormulaC17H24IN5OS
Molecular Weight473.38 g/mol
Exact Mass473.07
IUPAC Name4-methyl-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1scnc1C)NC(C)c1ccccc1.I
InChIInChI=1S/C17H23N5OS.HI/c1-12(14-7-5-4-6-8-14)22-17(18-3)20-10-9-19-16(23)15-13(2)21-11-24-15;/h4-8,11-12H,9-10H2,1-3H3,(H,19,23)(H2,18,20,22);1H
InChIKeyVKETUOPWWBPLKN-UHFFFAOYSA-N
XLogP2.73
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 52.73
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-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111356877
4-methyl-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 111342347
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 110954335
4-methyl-N-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide
CID 111417572
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-methylphenyl)propyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 111622572
4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide
CID 111711810
N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111694512
N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111011162
2-chloro-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110949128
N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111881487
N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111131084

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide?
The IUPAC name of 4-methyl-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide (CID 110949703) is 4-methyl-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide.
What is the SMILES notation for 4-methyl-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide?
The canonical SMILES for 4-methyl-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide is C/N=C(\NCCNC(=O)c1scnc1C)NC(C)c1ccccc1.I.
What is the InChIKey of 4-methyl-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide?
The InChIKey is VKETUOPWWBPLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.HI/c1-12(14-7-5-4-6-8-14)22-17(18-3)20-10-9-19-16(23)15-13(2)21-11-24-15;/h4-8,11-12H,9-10H2,1-3H3,(H,19,23)(H2,18,20,22);1H.
What are the key properties of 4-methyl-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide?
4-methyl-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide has a molecular weight of 473.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide is sourced from PubChem (CID 110949703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).