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

C14H18N2OS2 — CID 79215741

IUPACN-(1-amino-1-sulfanylidenepentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCCC(CC(N)=S)NC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C14H18N2OS2/c1-2-10(8-13(15)18)16-14(17)12-7-9-5-3-4-6-11(9)19-12/h3-6,10,12H,2,7-8H2,1H3,(H2,15,18)(H,16,17)
InChIKeyRSLHORFGKNSPDV-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.27
Rot. Bonds5

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

N-(1-amino-1-sulfanylidenepentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 79215741) has the molecular formula C14H18N2OS2 and a molecular weight of 294.44 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID79215741
Molecular FormulaC14H18N2OS2
Molecular Weight294.44 g/mol
Exact Mass294.09
IUPAC NameN-(1-amino-1-sulfanylidenepentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCCC(CC(N)=S)NC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C14H18N2OS2/c1-2-10(8-13(15)18)16-14(17)12-7-9-5-3-4-6-11(9)19-12/h3-6,10,12H,2,7-8H2,1H3,(H2,15,18)(H,16,17)
InChIKeyRSLHORFGKNSPDV-UHFFFAOYSA-N
XLogP2.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.27
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-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79214789
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)propanoate
CID 60712541
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid
CID 43171234
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114155388
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate
CID 43409716
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-(dicyclopropylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42938008
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid
CID 43354086
N-(2-aminopropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217051
N-[(1R)-2-hydroxy-1-phenylethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 103772752
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid
CID 43170318
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one
CID 130171276

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 79215741) is N-(1-amino-1-sulfanylidenepentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide is CCC(CC(N)=S)NC(=O)C1Cc2ccccc2S1.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is RSLHORFGKNSPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS2/c1-2-10(8-13(15)18)16-14(17)12-7-9-5-3-4-6-11(9)19-12/h3-6,10,12H,2,7-8H2,1H3,(H2,15,18)(H,16,17).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-(1-amino-1-sulfanylidenepentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 294.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 79215741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).