N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide

C11H16N2O2S2 — CID 81122517

IUPACN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide
SMILESCCC(C)(NC(=O)c1sccc1OC)C(N)=S
InChIInChI=1S/C11H16N2O2S2/c1-4-11(2,10(12)16)13-9(14)8-7(15-3)5-6-17-8/h5-6H,4H2,1-3H3,(H2,12,16)(H,13,14)
InChIKeyCRNNPFNULBTGPX-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.94
Rot. Bonds5

About N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide

N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide (PubChem CID 81122517) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide
PubChem CID81122517
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide
SMILESCCC(C)(NC(=O)c1sccc1OC)C(N)=S
InChIInChI=1S/C11H16N2O2S2/c1-4-11(2,10(12)16)13-9(14)8-7(15-3)5-6-17-8/h5-6H,4H2,1-3H3,(H2,12,16)(H,13,14)
InChIKeyCRNNPFNULBTGPX-UHFFFAOYSA-N
XLogP1.94
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide (CID 81122517) is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide is CCC(C)(NC(=O)c1sccc1OC)C(N)=S.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide?
The InChIKey is CRNNPFNULBTGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-4-11(2,10(12)16)13-9(14)8-7(15-3)5-6-17-8/h5-6H,4H2,1-3H3,(H2,12,16)(H,13,14).
What are the key properties of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide?
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide has a molecular weight of 272.39 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide is sourced from PubChem (CID 81122517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).