N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide

C21H33IN6OS — CID 111330897

IUPACN-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1scnc1C)NCCN(CC)c1cccc(C)c1.I
InChIInChI=1S/C21H32N6OS.HI/c1-5-22-21(24-11-10-23-20(28)19-17(4)26-15-29-19)25-12-13-27(6-2)18-9-7-8-16(3)14-18;/h7-9,14-15H,5-6,10-13H2,1-4H3,(H,23,28)(H2,22,24,25);1H
InChIKeyCJDFNSYIRVSRDP-UHFFFAOYSA-N
MW544.51 g/mol
LogP3.19
Rot. Bonds10

About N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide

N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (PubChem CID 111330897) has the molecular formula C21H33IN6OS and a molecular weight of 544.51 g/mol. Its IUPAC name is N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
PubChem CID111330897
Molecular FormulaC21H33IN6OS
Molecular Weight544.51 g/mol
Exact Mass544.15
IUPAC NameN-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1scnc1C)NCCN(CC)c1cccc(C)c1.I
InChIInChI=1S/C21H32N6OS.HI/c1-5-22-21(24-11-10-23-20(28)19-17(4)26-15-29-19)25-12-13-27(6-2)18-9-7-8-16(3)14-18;/h7-9,14-15H,5-6,10-13H2,1-4H3,(H,23,28)(H2,22,24,25);1H
InChIKeyCJDFNSYIRVSRDP-UHFFFAOYSA-N
XLogP3.19
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.51
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111330767
N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]acetamide
CID 111330894
N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111900466
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111150534
N-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111648717
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111330570
methyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate
CID 111330410
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-pyrazol-1-ylethyl)guanidine
CID 111330986
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111150535
N-[2-[[N'-[2-(3-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111358812
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111330498
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111882722

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (CID 111330897) is N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is CCN/C(=N\CCNC(=O)c1scnc1C)NCCN(CC)c1cccc(C)c1.I.
What is the InChIKey of N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
The InChIKey is CJDFNSYIRVSRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6OS.HI/c1-5-22-21(24-11-10-23-20(28)19-17(4)26-15-29-19)25-12-13-27(6-2)18-9-7-8-16(3)14-18;/h7-9,14-15H,5-6,10-13H2,1-4H3,(H,23,28)(H2,22,24,25);1H.
What are the key properties of N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide has a molecular weight of 544.51 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is sourced from PubChem (CID 111330897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).