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

C21H32IN5OS — CID 111874484

IUPAC4-[[[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1csc(C(C)(C)C)n1.I
InChIInChI=1S/C21H31N5OS.HI/c1-7-22-20(24-13-17-14-28-19(25-17)21(2,3)4)23-12-15-8-10-16(11-9-15)18(27)26(5)6;/h8-11,14H,7,12-13H2,1-6H3,(H2,22,23,24);1H
InChIKeyXXSSRRFKHARYTK-UHFFFAOYSA-N
MW529.49 g/mol
LogP4.02
Rot. Bonds6

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

4-[[[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111874484) has the molecular formula C21H32IN5OS and a molecular weight of 529.49 g/mol. Its IUPAC name is 4-[[[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111874484
Molecular FormulaC21H32IN5OS
Molecular Weight529.49 g/mol
Exact Mass529.14
IUPAC Name4-[[[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1csc(C(C)(C)C)n1.I
InChIInChI=1S/C21H31N5OS.HI/c1-7-22-20(24-13-17-14-28-19(25-17)21(2,3)4)23-12-15-8-10-16(11-9-15)18(27)26(5)6;/h8-11,14H,7,12-13H2,1-6H3,(H2,22,23,24);1H
InChIKeyXXSSRRFKHARYTK-UHFFFAOYSA-N
XLogP4.02
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 54.02
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-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873046
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900708
4-[[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873427
4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875741
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
4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873406
2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine
CID 111977858
4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111870648
4-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873107
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257803

Frequently Asked Questions

What is the IUPAC name of 4-[[[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111874484) is 4-[[[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1csc(C(C)(C)C)n1.I.
What is the InChIKey of 4-[[[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is XXSSRRFKHARYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS.HI/c1-7-22-20(24-13-17-14-28-19(25-17)21(2,3)4)23-12-15-8-10-16(11-9-15)18(27)26(5)6;/h8-11,14H,7,12-13H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of 4-[[[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 529.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111874484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).