tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-propylcarbamate

C15H30N4O2S — CID 109377923

IUPACtert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CC/N=C(\N)N1CCSCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30N4O2S/c1-5-7-19(14(20)21-15(2,3)4)8-6-17-13(16)18-9-11-22-12-10-18/h5-12H2,1-4H3,(H2,16,17)
InChIKeyLAMUSIIUVQQYLD-UHFFFAOYSA-N
MW330.50 g/mol
LogP2.00
Rot. Bonds5

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

tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-propylcarbamate (PubChem CID 109377923) has the molecular formula C15H30N4O2S and a molecular weight of 330.50 g/mol. Its IUPAC name is tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-propylcarbamate
PubChem CID109377923
Molecular FormulaC15H30N4O2S
Molecular Weight330.50 g/mol
Exact Mass330.21
IUPAC Nametert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CC/N=C(\N)N1CCSCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30N4O2S/c1-5-7-19(14(20)21-15(2,3)4)8-6-17-13(16)18-9-11-22-12-10-18/h5-12H2,1-4H3,(H2,16,17)
InChIKeyLAMUSIIUVQQYLD-UHFFFAOYSA-N
XLogP2.00
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 52.00
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'}

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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-cyclopropylcarbamate;hydroiodide
CID 111097600
tert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate
CID 111801462
N'-[2-(diethylamino)ethyl]thiomorpholine-4-carboximidamide
CID 111022719
tert-butyl N-[2-[bis(dimethylamino)methylideneamino]ethyl]-N-propylcarbamate;hydroiodide
CID 109377978
3-[[amino(thiomorpholin-4-yl)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
CID 75493964
tert-butyl 4-[N'-[2-[butyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111802316
tert-butyl N-methyl-N-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamate
CID 18988036
tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate
CID 110032114
tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111096436
N'-(2-tert-butylsulfonylethyl)thiomorpholine-4-carboximidamide
CID 111812180
tert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109377950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-propylcarbamate (CID 109377923) is tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-propylcarbamate is CCCN(CC/N=C(\N)N1CCSCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-propylcarbamate?
The InChIKey is LAMUSIIUVQQYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2S/c1-5-7-19(14(20)21-15(2,3)4)8-6-17-13(16)18-9-11-22-12-10-18/h5-12H2,1-4H3,(H2,16,17).
What are the key properties of tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[amino(thiomorpholin-4-yl)methylidene]amino]ethyl]-N-propylcarbamate has a molecular weight of 330.50 g/mol, XLogP of 2.00, 5 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-propylcarbamate is sourced from PubChem (CID 109377923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).