tert-butyl N-[amino(thiophen-2-yl)methylidene]carbamate

C10H14N2O2S — CID 66927472

IUPACtert-butyl N-[amino(thiophen-2-yl)methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)c1cccs1
InChIInChI=1S/C10H14N2O2S/c1-10(2,3)14-9(13)12-8(11)7-5-4-6-15-7/h4-6H,1-3H3,(H2,11,12,13)
InChIKeyPGSJSSZMHJVIRV-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.39
Rot. Bonds1

About tert-butyl N-[amino(thiophen-2-yl)methylidene]carbamate

tert-butyl N-[amino(thiophen-2-yl)methylidene]carbamate (PubChem CID 66927472) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is tert-butyl N-[amino(thiophen-2-yl)methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino(thiophen-2-yl)methylidene]carbamate
PubChem CID66927472
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Nametert-butyl N-[amino(thiophen-2-yl)methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)c1cccs1
InChIInChI=1S/C10H14N2O2S/c1-10(2,3)14-9(13)12-8(11)7-5-4-6-15-7/h4-6H,1-3H3,(H2,11,12,13)
InChIKeyPGSJSSZMHJVIRV-UHFFFAOYSA-N
XLogP2.39
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino(thiophen-2-yl)methylidene]carbamate?
The IUPAC name of tert-butyl N-[amino(thiophen-2-yl)methylidene]carbamate (CID 66927472) is tert-butyl N-[amino(thiophen-2-yl)methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino(thiophen-2-yl)methylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino(thiophen-2-yl)methylidene]carbamate is CC(C)(C)OC(=O)N=C(N)c1cccs1.
What is the InChIKey of tert-butyl N-[amino(thiophen-2-yl)methylidene]carbamate?
The InChIKey is PGSJSSZMHJVIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-10(2,3)14-9(13)12-8(11)7-5-4-6-15-7/h4-6H,1-3H3,(H2,11,12,13).
What are the key properties of tert-butyl N-[amino(thiophen-2-yl)methylidene]carbamate?
tert-butyl N-[amino(thiophen-2-yl)methylidene]carbamate has a molecular weight of 226.30 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino(thiophen-2-yl)methylidene]carbamate is sourced from PubChem (CID 66927472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).