4-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C23H28IN5OS — CID 111873046

IUPAC4-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1csc(-c2ccccc2)n1.I
InChIInChI=1S/C23H27N5OS.HI/c1-4-24-23(25-14-17-10-12-19(13-11-17)22(29)28(2)3)26-15-20-16-30-21(27-20)18-8-6-5-7-9-18;/h5-13,16H,4,14-15H2,1-3H3,(H2,24,25,26);1H
InChIKeyDMODVJSKUPYYKY-UHFFFAOYSA-N
MW549.48 g/mol
LogP4.39
Rot. Bonds7

About 4-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111873046) has the molecular formula C23H28IN5OS and a molecular weight of 549.48 g/mol. Its IUPAC name is 4-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111873046
Molecular FormulaC23H28IN5OS
Molecular Weight549.48 g/mol
Exact Mass549.11
IUPAC Name4-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1csc(-c2ccccc2)n1.I
InChIInChI=1S/C23H27N5OS.HI/c1-4-24-23(25-14-17-10-12-19(13-11-17)22(29)28(2)3)26-15-20-16-30-21(27-20)18-8-6-5-7-9-18;/h5-13,16H,4,14-15H2,1-3H3,(H2,24,25,26);1H
InChIKeyDMODVJSKUPYYKY-UHFFFAOYSA-N
XLogP4.39
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.48
LogP ≤ 54.39
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

4-[[[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874484
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[ethylamino-[[2-(methoxymethyl)phenyl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874508
4-[[[ethylamino-[[2-(methoxymethyl)phenyl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874509
1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969621
4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110938837
4-[[[ethylamino-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111602054
4-[[[ethylamino-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874056
1-ethyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377459
4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875741
N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384967
4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873406

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111873046) is 4-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1csc(-c2ccccc2)n1.I.
What is the InChIKey of 4-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is DMODVJSKUPYYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS.HI/c1-4-24-23(25-14-17-10-12-19(13-11-17)22(29)28(2)3)26-15-20-16-30-21(27-20)18-8-6-5-7-9-18;/h5-13,16H,4,14-15H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 4-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 549.48 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111873046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).