tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate

C11H17N3O4S — CID 175926830

IUPACtert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate
SMILESCC(C)(C)OC(=O)ONCc1cc(C(N)=NO)cs1
InChIInChI=1S/C11H17N3O4S/c1-11(2,3)17-10(15)18-13-5-8-4-7(6-19-8)9(12)14-16/h4,6,13,16H,5H2,1-3H3,(H2,12,14)
InChIKeyZGPHSYAQQIITHX-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.80
Rot. Bonds4

About tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate

tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate (PubChem CID 175926830) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate.

Molecular Properties

Compound Nametert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate
PubChem CID175926830
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Nametert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate
SMILESCC(C)(C)OC(=O)ONCc1cc(C(N)=NO)cs1
InChIInChI=1S/C11H17N3O4S/c1-11(2,3)17-10(15)18-13-5-8-4-7(6-19-8)9(12)14-16/h4,6,13,16H,5H2,1-3H3,(H2,12,14)
InChIKeyZGPHSYAQQIITHX-UHFFFAOYSA-N
XLogP1.80
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate with MolForge

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Related Compounds

tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate
CID 163226604
tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate
CID 172823689
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-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate
CID 103801906
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-(N'-methylsulfonylcarbamimidoyl)thiophen-2-yl]methyl]carbamate
CID 172855404
tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate
CID 107252829
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]carbamic acid
CID 174107527
tert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 163226361
tert-butyl N-[2-[(4-carbamoylthiophen-2-yl)methylamino]cyclopropyl]carbamate
CID 107237714
N'-methyl-5-(methylaminomethyl)thiophene-3-carboximidamide
CID 163225802
tert-butyl 4-[(4-carbamoylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 103801907

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate?
The IUPAC name of tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate (CID 175926830) is tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate.
What is the SMILES notation for tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate?
The canonical SMILES for tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate is CC(C)(C)OC(=O)ONCc1cc(C(N)=NO)cs1.
What is the InChIKey of tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate?
The InChIKey is ZGPHSYAQQIITHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-11(2,3)17-10(15)18-13-5-8-4-7(6-19-8)9(12)14-16/h4,6,13,16H,5H2,1-3H3,(H2,12,14).
What are the key properties of tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate?
tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate has a molecular weight of 287.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate is sourced from PubChem (CID 175926830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).