tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-cyclopropylcarbamate;hydroiodide

C15H29IN4O2S — CID 111097600

IUPACtert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-cyclopropylcarbamate;hydroiodide
SMILESCC(C)(C)OC(=O)N(CC/N=C(\N)N1CCSCC1)C1CC1.I
InChIInChI=1S/C15H28N4O2S.HI/c1-15(2,3)21-14(20)19(12-4-5-12)7-6-17-13(16)18-8-10-22-11-9-18;/h12H,4-11H2,1-3H3,(H2,16,17);1H
InChIKeyKDMJIULGWFFRDT-UHFFFAOYSA-N
MW456.39 g/mol
LogP2.37
Rot. Bonds4

About tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-cyclopropylcarbamate;hydroiodide

tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-cyclopropylcarbamate;hydroiodide (PubChem CID 111097600) has the molecular formula C15H29IN4O2S and a molecular weight of 456.39 g/mol. Its IUPAC name is tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-cyclopropylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-cyclopropylcarbamate;hydroiodide
PubChem CID111097600
Molecular FormulaC15H29IN4O2S
Molecular Weight456.39 g/mol
Exact Mass456.11
IUPAC Nametert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-cyclopropylcarbamate;hydroiodide
SMILESCC(C)(C)OC(=O)N(CC/N=C(\N)N1CCSCC1)C1CC1.I
InChIInChI=1S/C15H28N4O2S.HI/c1-15(2,3)21-14(20)19(12-4-5-12)7-6-17-13(16)18-8-10-22-11-9-18;/h12H,4-11H2,1-3H3,(H2,16,17);1H
InChIKeyKDMJIULGWFFRDT-UHFFFAOYSA-N
XLogP2.37
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-cyclopropylcarbamate
CID 111097601
tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-propylcarbamate
CID 109377923
N'-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111099263
tert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate
CID 111801462
tert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111099187
tert-butyl 3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032289
tert-butyl N-(1-aminopiperidin-4-yl)-N-propylcarbamate
CID 71276149
N'-[2-(diethylamino)ethyl]thiomorpholine-4-carboximidamide
CID 111022719
tert-butyl N-methyl-N-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamate
CID 18988036
3-[[amino(thiomorpholin-4-yl)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
CID 75493964
tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate
CID 110032114
N'-[6-[[amino(thiomorpholin-4-yl)methylidene]amino]hexyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 110062202

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-cyclopropylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-cyclopropylcarbamate;hydroiodide (CID 111097600) is tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-cyclopropylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-cyclopropylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-cyclopropylcarbamate;hydroiodide is CC(C)(C)OC(=O)N(CC/N=C(\N)N1CCSCC1)C1CC1.I.
What is the InChIKey of tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-cyclopropylcarbamate;hydroiodide?
The InChIKey is KDMJIULGWFFRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2S.HI/c1-15(2,3)21-14(20)19(12-4-5-12)7-6-17-13(16)18-8-10-22-11-9-18;/h12H,4-11H2,1-3H3,(H2,16,17);1H.
What are the key properties of tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-cyclopropylcarbamate;hydroiodide?
tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-cyclopropylcarbamate;hydroiodide has a molecular weight of 456.39 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-cyclopropylcarbamate;hydroiodide is sourced from PubChem (CID 111097600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).