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

C20H30IN5OS — CID 111648717

IUPACN-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
SMILESCCN/C(=N\CCc1cc(C)cc(C)c1)NCCNC(=O)c1scnc1C.I
InChIInChI=1S/C20H29N5OS.HI/c1-5-21-20(23-7-6-17-11-14(2)10-15(3)12-17)24-9-8-22-19(26)18-16(4)25-13-27-18;/h10-13H,5-9H2,1-4H3,(H,22,26)(H2,21,23,24);1H
InChIKeyRXXBZWWAGABONP-UHFFFAOYSA-N
MW515.47 g/mol
LogP3.21
Rot. Bonds8

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

N-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (PubChem CID 111648717) has the molecular formula C20H30IN5OS and a molecular weight of 515.47 g/mol. Its IUPAC name is N-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
PubChem CID111648717
Molecular FormulaC20H30IN5OS
Molecular Weight515.47 g/mol
Exact Mass515.12
IUPAC NameN-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
SMILESCCN/C(=N\CCc1cc(C)cc(C)c1)NCCNC(=O)c1scnc1C.I
InChIInChI=1S/C20H29N5OS.HI/c1-5-21-20(23-7-6-17-11-14(2)10-15(3)12-17)24-9-8-22-19(26)18-16(4)25-13-27-18;/h10-13H,5-9H2,1-4H3,(H,22,26)(H2,21,23,24);1H
InChIKeyRXXBZWWAGABONP-UHFFFAOYSA-N
XLogP3.21
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 53.21
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-(3-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111358812
N-[2-[[N-ethyl-N'-[2-(3-methoxy-4-methylphenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111588610
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111150534
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111150535
N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111900466
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-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111882722
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111356761
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111649431
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111714512
N-[2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111198263
N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111330897

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (CID 111648717) is N-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is CCN/C(=N\CCc1cc(C)cc(C)c1)NCCNC(=O)c1scnc1C.I.
What is the InChIKey of N-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
The InChIKey is RXXBZWWAGABONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS.HI/c1-5-21-20(23-7-6-17-11-14(2)10-15(3)12-17)24-9-8-22-19(26)18-16(4)25-13-27-18;/h10-13H,5-9H2,1-4H3,(H,22,26)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
N-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide has a molecular weight of 515.47 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is sourced from PubChem (CID 111648717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).