1-(2,3-dihydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbothioamide

C14H16N2OS2 — CID 79215742

IUPAC1-(2,3-dihydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1C(=O)C1Cc2ccccc2S1
InChIInChI=1S/C14H16N2OS2/c15-13(18)10-5-3-7-16(10)14(17)12-8-9-4-1-2-6-11(9)19-12/h1-2,4,6,10,12H,3,5,7-8H2,(H2,15,18)
InChIKeyJLFMCGQASJMJJP-UHFFFAOYSA-N
MW292.43 g/mol
LogP1.98
Rot. Bonds2

About 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbothioamide

1-(2,3-dihydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbothioamide (PubChem CID 79215742) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbothioamide
PubChem CID79215742
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name1-(2,3-dihydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1C(=O)C1Cc2ccccc2S1
InChIInChI=1S/C14H16N2OS2/c15-13(18)10-5-3-7-16(10)14(17)12-8-9-4-1-2-6-11(9)19-12/h1-2,4,6,10,12H,3,5,7-8H2,(H2,15,18)
InChIKeyJLFMCGQASJMJJP-UHFFFAOYSA-N
XLogP1.98
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 66262994
methyl (2R)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
CID 79835980
2,3-dihydro-1-benzothiophen-2-yl-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 24645948
2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43415901
4-(2,3-dihydro-1-benzothiophene-2-carbonyl)morpholine-2-carbothioamide
CID 79674142
2,3-dihydro-1-benzothiophen-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51318598
1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364209
1-(thiadiazole-5-carbonyl)pyrrolidine-2-carbothioamide
CID 65215460
2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917621
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone
CID 124739031
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120727500
2,3-dihydro-1-benzothiophen-2-yl-(3-methylmorpholin-4-yl)methanone
CID 56811972

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbothioamide?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbothioamide (CID 79215742) is 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbothioamide.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbothioamide?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbothioamide is NC(=S)C1CCCN1C(=O)C1Cc2ccccc2S1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbothioamide?
The InChIKey is JLFMCGQASJMJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS2/c15-13(18)10-5-3-7-16(10)14(17)12-8-9-4-1-2-6-11(9)19-12/h1-2,4,6,10,12H,3,5,7-8H2,(H2,15,18).
What are the key properties of 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbothioamide?
1-(2,3-dihydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbothioamide has a molecular weight of 292.43 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbothioamide is sourced from PubChem (CID 79215742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).