tert-butyl 2-[5-(aminomethyl)thiophene-3-carboximidoyl]iminoacetate;hydrochloride

C12H18ClN3O2S — CID 172760046

IUPACtert-butyl 2-[5-(aminomethyl)thiophene-3-carboximidoyl]iminoacetate;hydrochloride
SMILESCl.[H]/N=C(\N=C\C(=O)OC(C)(C)C)c1csc(CN)c1
InChIInChI=1S/C12H17N3O2S.ClH/c1-12(2,3)17-10(16)6-15-11(14)8-4-9(5-13)18-7-8;/h4,6-7,14H,5,13H2,1-3H3;1H/b14-11-,15-6+;
InChIKeyLODVNEFDOIGBDD-SCANCTCISA-N
MW303.81 g/mol
LogP2.37
Rot. Bonds3

About tert-butyl 2-[5-(aminomethyl)thiophene-3-carboximidoyl]iminoacetate;hydrochloride

tert-butyl 2-[5-(aminomethyl)thiophene-3-carboximidoyl]iminoacetate;hydrochloride (PubChem CID 172760046) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.81 g/mol. Its IUPAC name is tert-butyl 2-[5-(aminomethyl)thiophene-3-carboximidoyl]iminoacetate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-[5-(aminomethyl)thiophene-3-carboximidoyl]iminoacetate;hydrochloride
PubChem CID172760046
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.81 g/mol
Exact Mass303.08
IUPAC Nametert-butyl 2-[5-(aminomethyl)thiophene-3-carboximidoyl]iminoacetate;hydrochloride
SMILESCl.[H]/N=C(\N=C\C(=O)OC(C)(C)C)c1csc(CN)c1
InChIInChI=1S/C12H17N3O2S.ClH/c1-12(2,3)17-10(16)6-15-11(14)8-4-9(5-13)18-7-8;/h4,6-7,14H,5,13H2,1-3H3;1H/b14-11-,15-6+;
InChIKeyLODVNEFDOIGBDD-SCANCTCISA-N
XLogP2.37
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.37
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'}

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Related Compounds

5-(aminomethyl)thiophene-3-carboximidamide;dihydrochloride
CID 22716030
5-(aminomethyl)thiophene-3-carboxamide;hydrochloride
CID 163226135
[[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride
CID 174056696
hexyl N-[5-(aminomethyl)thiophene-3-carboximidoyl]carbamate
CID 172689535
(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]urea
CID 163225626
tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate
CID 175926830
tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate
CID 163226604
5-(aminomethyl)-N'-methylsulfonylthiophene-3-carboximidamide
CID 172800896
tert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate
CID 154013408
[(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate
CID 169197786
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-(N'-methylsulfonylcarbamimidoyl)thiophen-2-yl]methyl]carbamate
CID 172855404
tert-butyl 5-(aminomethyl)-3-chlorothiophene-2-carboxylate
CID 67395535

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(aminomethyl)thiophene-3-carboximidoyl]iminoacetate;hydrochloride?
The IUPAC name of tert-butyl 2-[5-(aminomethyl)thiophene-3-carboximidoyl]iminoacetate;hydrochloride (CID 172760046) is tert-butyl 2-[5-(aminomethyl)thiophene-3-carboximidoyl]iminoacetate;hydrochloride.
What is the SMILES notation for tert-butyl 2-[5-(aminomethyl)thiophene-3-carboximidoyl]iminoacetate;hydrochloride?
The canonical SMILES for tert-butyl 2-[5-(aminomethyl)thiophene-3-carboximidoyl]iminoacetate;hydrochloride is Cl.[H]/N=C(\N=C\C(=O)OC(C)(C)C)c1csc(CN)c1.
What is the InChIKey of tert-butyl 2-[5-(aminomethyl)thiophene-3-carboximidoyl]iminoacetate;hydrochloride?
The InChIKey is LODVNEFDOIGBDD-SCANCTCISA-N. The full InChI is InChI=1S/C12H17N3O2S.ClH/c1-12(2,3)17-10(16)6-15-11(14)8-4-9(5-13)18-7-8;/h4,6-7,14H,5,13H2,1-3H3;1H/b14-11-,15-6+;.
What are the key properties of tert-butyl 2-[5-(aminomethyl)thiophene-3-carboximidoyl]iminoacetate;hydrochloride?
tert-butyl 2-[5-(aminomethyl)thiophene-3-carboximidoyl]iminoacetate;hydrochloride has a molecular weight of 303.81 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(aminomethyl)thiophene-3-carboximidoyl]iminoacetate;hydrochloride is sourced from PubChem (CID 172760046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).