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

C17H32IN5O2S — CID 111886654

IUPACtert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCc1csc(C)n1.I
InChIInChI=1S/C17H31N5O2S.HI/c1-6-18-15(20-11-8-14-12-25-13(2)22-14)19-9-7-10-21-16(23)24-17(3,4)5;/h12H,6-11H2,1-5H3,(H,21,23)(H2,18,19,20);1H
InChIKeyMOWRRISVSHLOHA-UHFFFAOYSA-N
MW497.45 g/mol
LogP3.08
Rot. Bonds8

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

tert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide (PubChem CID 111886654) has the molecular formula C17H32IN5O2S and a molecular weight of 497.45 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
PubChem CID111886654
Molecular FormulaC17H32IN5O2S
Molecular Weight497.45 g/mol
Exact Mass497.13
IUPAC Nametert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCc1csc(C)n1.I
InChIInChI=1S/C17H31N5O2S.HI/c1-6-18-15(20-11-8-14-12-25-13(2)22-14)19-9-7-10-21-16(23)24-17(3,4)5;/h12H,6-11H2,1-5H3,(H,21,23)(H2,18,19,20);1H
InChIKeyMOWRRISVSHLOHA-UHFFFAOYSA-N
XLogP3.08
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate
CID 111886249
1-ethyl-2-(3-methylsulfonylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933048
tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111194709
tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109396357
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111402200
tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109396358
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111933694
1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111345815
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
1-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932771
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934456
2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932726

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide (CID 111886654) is tert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCc1csc(C)n1.I.
What is the InChIKey of tert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide?
The InChIKey is MOWRRISVSHLOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2S.HI/c1-6-18-15(20-11-8-14-12-25-13(2)22-14)19-9-7-10-21-16(23)24-17(3,4)5;/h12H,6-11H2,1-5H3,(H,21,23)(H2,18,19,20);1H.
What are the key properties of tert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide has a molecular weight of 497.45 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).