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

C11H17N3O3S — CID 85059489

IUPACtert-butyl N-[[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C(N)=NO)cs1
InChIInChI=1S/C11H17N3O3S/c1-11(2,3)17-10(15)13-5-8-4-7(6-18-8)9(12)14-16/h4,6,16H,5H2,1-3H3,(H2,12,14)(H,13,15)
InChIKeyMFCSLGBQZPEFFP-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.87
Rot. Bonds3

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

tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate (PubChem CID 85059489) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate
PubChem CID85059489
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Nametert-butyl N-[[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C(N)=NO)cs1
InChIInChI=1S/C11H17N3O3S/c1-11(2,3)17-10(15)13-5-8-4-7(6-18-8)9(12)14-16/h4,6,16H,5H2,1-3H3,(H2,12,14)(H,13,15)
InChIKeyMFCSLGBQZPEFFP-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-[[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate (CID 85059489) is tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(C(N)=NO)cs1.
What is the InChIKey of tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate?
The InChIKey is MFCSLGBQZPEFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-11(2,3)17-10(15)13-5-8-4-7(6-18-8)9(12)14-16/h4,6,16H,5H2,1-3H3,(H2,12,14)(H,13,15).
What are the key properties of tert-butyl N-[[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate?
tert-butyl N-[[4-(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-[[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 85059489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).