tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C17H32IN5O2S — CID 111523518

IUPACtert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCN(CC)C(=O)OC(C)(C)C.I
InChIInChI=1S/C17H31N5O2S.HI/c1-7-18-15(21-12-14-20-11-13(3)25-14)19-9-10-22(8-2)16(23)24-17(4,5)6;/h11H,7-10,12H2,1-6H3,(H2,18,19,21);1H
InChIKeyKGLSDDPCPRUAHN-UHFFFAOYSA-N
MW497.45 g/mol
LogP3.38
Rot. Bonds7

About tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111523518) has the molecular formula C17H32IN5O2S and a molecular weight of 497.45 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111523518
Molecular FormulaC17H32IN5O2S
Molecular Weight497.45 g/mol
Exact Mass497.13
IUPAC Nametert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCN(CC)C(=O)OC(C)(C)C.I
InChIInChI=1S/C17H31N5O2S.HI/c1-7-18-15(21-12-14-20-11-13(3)25-14)19-9-10-22(8-2)16(23)24-17(4,5)6;/h11H,7-10,12H2,1-6H3,(H2,18,19,21);1H
InChIKeyKGLSDDPCPRUAHN-UHFFFAOYSA-N
XLogP3.38
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 53.38
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'}

Analyze tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111525321
1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523786
tert-butyl 4-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111525360
1-[2-[benzyl(methyl)amino]ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522453
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522157
tert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111894418
tert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111222580
3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111524300
tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111688120
N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111524287
1-(3-cyclopentylpropyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523248
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111523518) is tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)NCCN(CC)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is KGLSDDPCPRUAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2S.HI/c1-7-18-15(21-12-14-20-11-13(3)25-14)19-9-10-22(8-2)16(23)24-17(4,5)6;/h11H,7-10,12H2,1-6H3,(H2,18,19,21);1H.
What are the key properties of tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 497.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111523518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).