tert-butyl N-[(3-methylthiophene-2-carbonyl)amino]carbamate

C11H16N2O3S — CID 2574803

IUPACtert-butyl N-[(3-methylthiophene-2-carbonyl)amino]carbamate
SMILESCc1ccsc1C(=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C11H16N2O3S/c1-7-5-6-17-8(7)9(14)12-13-10(15)16-11(2,3)4/h5-6H,1-4H3,(H,12,14)(H,13,15)
InChIKeyMDGWESKPOLZXLM-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.23
Rot. Bonds1

About tert-butyl N-[(3-methylthiophene-2-carbonyl)amino]carbamate

tert-butyl N-[(3-methylthiophene-2-carbonyl)amino]carbamate (PubChem CID 2574803) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is tert-butyl N-[(3-methylthiophene-2-carbonyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-methylthiophene-2-carbonyl)amino]carbamate
PubChem CID2574803
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Nametert-butyl N-[(3-methylthiophene-2-carbonyl)amino]carbamate
SMILESCc1ccsc1C(=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C11H16N2O3S/c1-7-5-6-17-8(7)9(14)12-13-10(15)16-11(2,3)4/h5-6H,1-4H3,(H,12,14)(H,13,15)
InChIKeyMDGWESKPOLZXLM-UHFFFAOYSA-N
XLogP2.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-methylthiophene-2-carbonyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(3-methylthiophene-2-carbonyl)amino]carbamate (CID 2574803) is tert-butyl N-[(3-methylthiophene-2-carbonyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(3-methylthiophene-2-carbonyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(3-methylthiophene-2-carbonyl)amino]carbamate is Cc1ccsc1C(=O)NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3-methylthiophene-2-carbonyl)amino]carbamate?
The InChIKey is MDGWESKPOLZXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-7-5-6-17-8(7)9(14)12-13-10(15)16-11(2,3)4/h5-6H,1-4H3,(H,12,14)(H,13,15).
What are the key properties of tert-butyl N-[(3-methylthiophene-2-carbonyl)amino]carbamate?
tert-butyl N-[(3-methylthiophene-2-carbonyl)amino]carbamate has a molecular weight of 256.33 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-methylthiophene-2-carbonyl)amino]carbamate is sourced from PubChem (CID 2574803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).