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

C12H21IN6OS — CID 111032115

IUPAC2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide
SMILESCCNC(=O)C/N=C(\N)N1CCN(c2nccs2)CC1.I
InChIInChI=1S/C12H20N6OS.HI/c1-2-14-10(19)9-16-11(13)17-4-6-18(7-5-17)12-15-3-8-20-12;/h3,8H,2,4-7,9H2,1H3,(H2,13,16)(H,14,19);1H
InChIKeyXVMVWHTVTMCVAU-UHFFFAOYSA-N
MW424.31 g/mol
LogP0.33
Rot. Bonds4

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

2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide (PubChem CID 111032115) has the molecular formula C12H21IN6OS and a molecular weight of 424.31 g/mol. Its IUPAC name is 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide
PubChem CID111032115
Molecular FormulaC12H21IN6OS
Molecular Weight424.31 g/mol
Exact Mass424.05
IUPAC Name2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide
SMILESCCNC(=O)C/N=C(\N)N1CCN(c2nccs2)CC1.I
InChIInChI=1S/C12H20N6OS.HI/c1-2-14-10(19)9-16-11(13)17-4-6-18(7-5-17)12-15-3-8-20-12;/h3,8H,2,4-7,9H2,1H3,(H2,13,16)(H,14,19);1H
InChIKeyXVMVWHTVTMCVAU-UHFFFAOYSA-N
XLogP0.33
TPSA86.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 50.33
H-Bond Donors ≤ 52
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'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111093926
4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N-ethylbenzamide
CID 111048544
N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111028395
3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068258
methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111086175
N-[4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide
CID 111061557
N'-[2-(tert-butylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803442
N'-[2-(dimethylamino)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111028763
N'-(2-methoxy-2-methylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111814741
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide?
The IUPAC name of 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide (CID 111032115) is 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide?
The canonical SMILES for 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide is CCNC(=O)C/N=C(\N)N1CCN(c2nccs2)CC1.I.
What is the InChIKey of 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide?
The InChIKey is XVMVWHTVTMCVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6OS.HI/c1-2-14-10(19)9-16-11(13)17-4-6-18(7-5-17)12-15-3-8-20-12;/h3,8H,2,4-7,9H2,1H3,(H2,13,16)(H,14,19);1H.
What are the key properties of 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide?
2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide has a molecular weight of 424.31 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide;hydroiodide is sourced from PubChem (CID 111032115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).