tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate

C11H17N3O3S — CID 22985433

IUPACtert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(/C(N)=N/O)s1
InChIInChI=1S/C11H17N3O3S/c1-11(2,3)17-10(15)13-6-7-4-5-8(18-7)9(12)14-16/h4-5,16H,6H2,1-3H3,(H2,12,14)(H,13,15)
InChIKeyPFHIFDDUJILVFB-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.87
Rot. Bonds3

About tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate

tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate (PubChem CID 22985433) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate
PubChem CID22985433
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Nametert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(/C(N)=N/O)s1
InChIInChI=1S/C11H17N3O3S/c1-11(2,3)17-10(15)13-6-7-4-5-8(18-7)9(12)14-16/h4-5,16H,6H2,1-3H3,(H2,12,14)(H,13,15)
InChIKeyPFHIFDDUJILVFB-UHFFFAOYSA-N
XLogP1.87
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.87
H-Bond Donors ≤ 53
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'}

Analyze tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate with MolForge

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Related Compounds

Thiophen-2-ylmethyl-carbamic acid tert-butyl ester
CID 4935536
(5-(((tert-Butoxycarbonyl)amino)methyl)thiophen-2-yl)boronic acid
CID 46738981
tert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate
CID 163225479
[(Z)-[amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate
CID 163225901
tert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate
CID 163226112
tert-butyl N-[[5-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate
CID 163226715
[5-fluoro-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]thiophen-2-yl]methylcarbamic acid
CID 169765248
tert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate
CID 172712993
[[Amino-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-3-yl]methylidene]amino] acetate
CID 172812632
[4-(N'-acetyloxycarbamimidoyl)-5-fluorothiophen-2-yl]methylcarbamic acid
CID 174056773
tert-butyl N-[2,2-difluoro-3-[(5-methylthiophen-2-yl)methylamino]propyl]carbamate
CID 104954075
tert-Butyl ((5-cyanothiophen-2-yl)methyl)carbamate
CID 18506747

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate (CID 22985433) is tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(/C(N)=N/O)s1.
What is the InChIKey of tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate?
The InChIKey is PFHIFDDUJILVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-11(2,3)17-10(15)13-6-7-4-5-8(18-7)9(12)14-16/h4-5,16H,6H2,1-3H3,(H2,12,14)(H,13,15).
What are the key properties of tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate?
tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate has a molecular weight of 271.34 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 22985433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).