N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1-benzothiophene-2-carboxamide

C14H16N2OS2 — CID 63223058

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCC(CC(N)=S)N(C)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C14H16N2OS2/c1-9(7-13(15)18)16(2)14(17)12-8-10-5-3-4-6-11(10)19-12/h3-6,8-9H,7H2,1-2H3,(H2,15,18)
InChIKeyKOEULSKHUQFIDF-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.04
Rot. Bonds4

About N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1-benzothiophene-2-carboxamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 63223058) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID63223058
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCC(CC(N)=S)N(C)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C14H16N2OS2/c1-9(7-13(15)18)16(2)14(17)12-8-10-5-3-4-6-11(10)19-12/h3-6,8-9H,7H2,1-2H3,(H2,15,18)
InChIKeyKOEULSKHUQFIDF-UHFFFAOYSA-N
XLogP3.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1-benzothiophene-2-carboxamide (CID 63223058) is N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1-benzothiophene-2-carboxamide is CC(CC(N)=S)N(C)C(=O)c1cc2ccccc2s1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is KOEULSKHUQFIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS2/c1-9(7-13(15)18)16(2)14(17)12-8-10-5-3-4-6-11(10)19-12/h3-6,8-9H,7H2,1-2H3,(H2,15,18).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1-benzothiophene-2-carboxamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 292.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 63223058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).