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

C17H32IN5OS — CID 111385587

IUPACN-tert-butyl-2-[[ethylamino-[4-(4-methyl-1,3-thiazol-2-yl)butylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCCc1nc(C)cs1.I
InChIInChI=1S/C17H31N5OS.HI/c1-6-18-16(20-11-14(23)22-17(3,4)5)19-10-8-7-9-15-21-13(2)12-24-15;/h12H,6-11H2,1-5H3,(H,22,23)(H2,18,19,20);1H
InChIKeyIJOARRSCILEBDZ-UHFFFAOYSA-N
MW481.45 g/mol
LogP2.86
Rot. Bonds8

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

N-tert-butyl-2-[[ethylamino-[4-(4-methyl-1,3-thiazol-2-yl)butylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111385587) has the molecular formula C17H32IN5OS and a molecular weight of 481.45 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[4-(4-methyl-1,3-thiazol-2-yl)butylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-[4-(4-methyl-1,3-thiazol-2-yl)butylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID111385587
Molecular FormulaC17H32IN5OS
Molecular Weight481.45 g/mol
Exact Mass481.14
IUPAC NameN-tert-butyl-2-[[ethylamino-[4-(4-methyl-1,3-thiazol-2-yl)butylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCCc1nc(C)cs1.I
InChIInChI=1S/C17H31N5OS.HI/c1-6-18-16(20-11-14(23)22-17(3,4)5)19-10-8-7-9-15-21-13(2)12-24-15;/h12H,6-11H2,1-5H3,(H,22,23)(H2,18,19,20);1H
InChIKeyIJOARRSCILEBDZ-UHFFFAOYSA-N
XLogP2.86
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-tert-butyl-2-[[ethylamino-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111383925
N-tert-butyl-2-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]acetamide
CID 111383991
2-[[ethylamino-[3-(4-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111365377
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 109416921
1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 110935338
1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616191
1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111161457
1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111360768
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111315295
N-tert-butyl-2-[[ethylamino-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide
CID 111797374
N-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111385375
N-tert-butyl-2-[[ethylamino(propylamino)methylidene]amino]acetamide
CID 111226095

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[ethylamino-[4-(4-methyl-1,3-thiazol-2-yl)butylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-[4-(4-methyl-1,3-thiazol-2-yl)butylamino]methylidene]amino]acetamide;hydroiodide (CID 111385587) is N-tert-butyl-2-[[ethylamino-[4-(4-methyl-1,3-thiazol-2-yl)butylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[4-(4-methyl-1,3-thiazol-2-yl)butylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-[4-(4-methyl-1,3-thiazol-2-yl)butylamino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCCCc1nc(C)cs1.I.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-[4-(4-methyl-1,3-thiazol-2-yl)butylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is IJOARRSCILEBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5OS.HI/c1-6-18-16(20-11-14(23)22-17(3,4)5)19-10-8-7-9-15-21-13(2)12-24-15;/h12H,6-11H2,1-5H3,(H,22,23)(H2,18,19,20);1H.
What are the key properties of N-tert-butyl-2-[[ethylamino-[4-(4-methyl-1,3-thiazol-2-yl)butylamino]methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[ethylamino-[4-(4-methyl-1,3-thiazol-2-yl)butylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 481.45 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-[4-(4-methyl-1,3-thiazol-2-yl)butylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111385587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).