N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide

C13H16N2OS2 — CID 79212932

IUPACN-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(NC(=O)C1CSc2ccccc21)C(N)=S
InChIInChI=1S/C13H16N2OS2/c1-13(2,12(14)17)15-11(16)9-7-18-10-6-4-3-5-8(9)10/h3-6,9H,7H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyUQVMZAGJRSUCRR-UHFFFAOYSA-N
MW280.42 g/mol
LogP2.06
Rot. Bonds3

About N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide

N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 79212932) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID79212932
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(NC(=O)C1CSc2ccccc21)C(N)=S
InChIInChI=1S/C13H16N2OS2/c1-13(2,12(14)17)15-11(16)9-7-18-10-6-4-3-5-8(9)10/h3-6,9H,7H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyUQVMZAGJRSUCRR-UHFFFAOYSA-N
XLogP2.06
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
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-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 79212932) is N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide is CC(C)(NC(=O)C1CSc2ccccc21)C(N)=S.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is UQVMZAGJRSUCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-13(2,12(14)17)15-11(16)9-7-18-10-6-4-3-5-8(9)10/h3-6,9H,7H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 280.42 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 79212932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).