3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide

C13H23IN6OS — CID 111068258

IUPAC3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCN(C)C(=O)CC/N=C(\N)N1CCN(c2nccs2)CC1.I
InChIInChI=1S/C13H22N6OS.HI/c1-17(2)11(20)3-4-15-12(14)18-6-8-19(9-7-18)13-16-5-10-21-13;/h5,10H,3-4,6-9H2,1-2H3,(H2,14,15);1H
InChIKeyXGQYMBDTYYXGOU-UHFFFAOYSA-N
MW438.34 g/mol
LogP0.68
Rot. Bonds4

About 3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide

3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide (PubChem CID 111068258) has the molecular formula C13H23IN6OS and a molecular weight of 438.34 g/mol. Its IUPAC name is 3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
PubChem CID111068258
Molecular FormulaC13H23IN6OS
Molecular Weight438.34 g/mol
Exact Mass438.07
IUPAC Name3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCN(C)C(=O)CC/N=C(\N)N1CCN(c2nccs2)CC1.I
InChIInChI=1S/C13H22N6OS.HI/c1-17(2)11(20)3-4-15-12(14)18-6-8-19(9-7-18)13-16-5-10-21-13;/h5,10H,3-4,6-9H2,1-2H3,(H2,14,15);1H
InChIKeyXGQYMBDTYYXGOU-UHFFFAOYSA-N
XLogP0.68
TPSA78.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111086175
N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111092153
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[2-(dimethylamino)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111028763
N'-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111060215
2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111032115
N'-(2-piperidin-1-ylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111036881
N'-(3-pyrrolidin-1-ylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111034808
N'-[2-(tert-butylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803442
N'-[2-(2,6-dimethylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111071317
N'-(5-methylhexyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111813196

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide (CID 111068258) is 3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide is CN(C)C(=O)CC/N=C(\N)N1CCN(c2nccs2)CC1.I.
What is the InChIKey of 3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The InChIKey is XGQYMBDTYYXGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6OS.HI/c1-17(2)11(20)3-4-15-12(14)18-6-8-19(9-7-18)13-16-5-10-21-13;/h5,10H,3-4,6-9H2,1-2H3,(H2,14,15);1H.
What are the key properties of 3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide has a molecular weight of 438.34 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111068258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).