tert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide

C17H35IN4O4S — CID 109391477

IUPACtert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CC/N=C(\NCC)NC1CCS(=O)(=O)C1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C17H34N4O4S.HI/c1-6-10-21(16(22)25-17(3,4)5)11-9-19-15(18-7-2)20-14-8-12-26(23,24)13-14;/h14H,6-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyDKISGLZXLWUMRI-UHFFFAOYSA-N
MW518.46 g/mol
LogP1.99
Rot. Bonds7

About tert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide

tert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109391477) has the molecular formula C17H35IN4O4S and a molecular weight of 518.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
PubChem CID109391477
Molecular FormulaC17H35IN4O4S
Molecular Weight518.46 g/mol
Exact Mass518.14
IUPAC Nametert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CC/N=C(\NCC)NC1CCS(=O)(=O)C1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C17H34N4O4S.HI/c1-6-10-21(16(22)25-17(3,4)5)11-9-19-15(18-7-2)20-14-8-12-26(23,24)13-14;/h14H,6-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyDKISGLZXLWUMRI-UHFFFAOYSA-N
XLogP1.99
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 51.99
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-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide with MolForge

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Related Compounds

tert-butyl N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-propylcarbamate
CID 109391676
tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 110991852
tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109394286
tert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
CID 109395249
tert-butyl N-[2-[[ethylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109395755
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111143037
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111141947
2-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379
tert-butyl N-[2-[[ethylamino-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109395214
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111142358
2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111140674
tert-butyl N-[2-[[ethylamino-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate
CID 109395199

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109391477) is tert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide is CCCN(CC/N=C(\NCC)NC1CCS(=O)(=O)C1)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
The InChIKey is DKISGLZXLWUMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O4S.HI/c1-6-10-21(16(22)25-17(3,4)5)11-9-19-15(18-7-2)20-14-8-12-26(23,24)13-14;/h14H,6-13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of tert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
tert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 518.46 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109391477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).