N-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

C13H16N2O2S — CID 61120291

IUPACN-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCCC(NC(=O)C1Cc2ccccc2O1)C(N)=S
InChIInChI=1S/C13H16N2O2S/c1-2-9(12(14)18)15-13(16)11-7-8-5-3-4-6-10(8)17-11/h3-6,9,11H,2,7H2,1H3,(H2,14,18)(H,15,16)
InChIKeyJKNVLPIPKOEVHV-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.17
Rot. Bonds4

About N-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

N-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 61120291) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID61120291
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCCC(NC(=O)C1Cc2ccccc2O1)C(N)=S
InChIInChI=1S/C13H16N2O2S/c1-2-9(12(14)18)15-13(16)11-7-8-5-3-4-6-10(8)17-11/h3-6,9,11H,2,7H2,1H3,(H2,14,18)(H,15,16)
InChIKeyJKNVLPIPKOEVHV-UHFFFAOYSA-N
XLogP1.17
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47127876
(2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid
CID 124838129
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 61125933
N-(3-amino-3-hydroxyimino-2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 76953003
(2R)-2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-3,3-dimethylbutanoic acid
CID 103926570
(Z)-2-(2,3-dihydro-1-benzofuran-2-yl)but-2-enamide
CID 90190601
N-(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 60896123
N-[2-(ethylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119507846
N-(4-ethylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47114339
N-(3-amino-2,2-dimethylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 113295190
2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]butanoic acid
CID 120523389
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114155365

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (CID 61120291) is N-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is CCC(NC(=O)C1Cc2ccccc2O1)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is JKNVLPIPKOEVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-2-9(12(14)18)15-13(16)11-7-8-5-3-4-6-10(8)17-11/h3-6,9,11H,2,7H2,1H3,(H2,14,18)(H,15,16).
What are the key properties of N-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 264.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 61120291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).