tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate

C12H19N3O3S — CID 163226604

IUPACtert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(/C(N)=N\O)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H19N3O3S/c1-12(2,3)18-11(16)15(4)6-9-5-8(7-19-9)10(13)14-17/h5,7,17H,6H2,1-4H3,(H2,13,14)
InChIKeyGQDMDAZDDURDGP-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.21
Rot. Bonds3

About tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate (PubChem CID 163226604) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate
PubChem CID163226604
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Nametert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(/C(N)=N\O)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H19N3O3S/c1-12(2,3)18-11(16)15(4)6-9-5-8(7-19-9)10(13)14-17/h5,7,17H,6H2,1-4H3,(H2,13,14)
InChIKeyGQDMDAZDDURDGP-UHFFFAOYSA-N
XLogP2.21
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.21
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylcarbamate
CID 76979061
tert-butyl N-[(4-fluorothiophen-2-yl)methyl]-N-methylcarbamate
CID 151880346
tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate
CID 175926830
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-(N'-methylsulfonylcarbamimidoyl)thiophen-2-yl]methyl]carbamate
CID 172855404
tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 177190571
tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172766157
tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163224874
tert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate
CID 154013408
tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate
CID 172823689
tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172798732
[(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate
CID 169197786
tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 145206858

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate (CID 163226604) is tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate is CN(Cc1cc(/C(N)=N\O)cs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate?
The InChIKey is GQDMDAZDDURDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-12(2,3)18-11(16)15(4)6-9-5-8(7-19-9)10(13)14-17/h5,7,17H,6H2,1-4H3,(H2,13,14).
What are the key properties of tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate has a molecular weight of 285.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 163226604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).