4-(2,3-dihydro-1-benzothiophene-2-carbonyl)morpholine-2-carbothioamide

C14H16N2O2S2 — CID 79674142

IUPAC4-(2,3-dihydro-1-benzothiophene-2-carbonyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)C2Cc3ccccc3S2)CCO1
InChIInChI=1S/C14H16N2O2S2/c15-13(19)10-8-16(5-6-18-10)14(17)12-7-9-3-1-2-4-11(9)20-12/h1-4,10,12H,5-8H2,(H2,15,19)
InChIKeySDJMOBBEJMJZOD-UHFFFAOYSA-N
MW308.43 g/mol
LogP1.22
Rot. Bonds2

About 4-(2,3-dihydro-1-benzothiophene-2-carbonyl)morpholine-2-carbothioamide

4-(2,3-dihydro-1-benzothiophene-2-carbonyl)morpholine-2-carbothioamide (PubChem CID 79674142) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophene-2-carbonyl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophene-2-carbonyl)morpholine-2-carbothioamide
PubChem CID79674142
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name4-(2,3-dihydro-1-benzothiophene-2-carbonyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)C2Cc3ccccc3S2)CCO1
InChIInChI=1S/C14H16N2O2S2/c15-13(19)10-8-16(5-6-18-10)14(17)12-7-9-3-1-2-4-11(9)20-12/h1-4,10,12H,5-8H2,(H2,15,19)
InChIKeySDJMOBBEJMJZOD-UHFFFAOYSA-N
XLogP1.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1-benzothiophen-2-yl-(2-phenylmorpholin-4-yl)methanone
CID 134040086
2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917621
1-(2,3-dihydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbothioamide
CID 79215742
2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43415901
[(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
2-carbamothioyl-N-phenylmorpholine-4-carboxamide
CID 79675023
4-(2-iodobenzoyl)morpholine-2-carbothioamide
CID 79674398
1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720284
4-(thiane-2-carbonyl)morpholine-2-carbothioamide
CID 80594270
3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119637410
(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(2,3-dihydro-1-benzothiophen-2-yl)methanone
CID 71851807
2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564492

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophene-2-carbonyl)morpholine-2-carbothioamide?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophene-2-carbonyl)morpholine-2-carbothioamide (CID 79674142) is 4-(2,3-dihydro-1-benzothiophene-2-carbonyl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophene-2-carbonyl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophene-2-carbonyl)morpholine-2-carbothioamide is NC(=S)C1CN(C(=O)C2Cc3ccccc3S2)CCO1.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophene-2-carbonyl)morpholine-2-carbothioamide?
The InChIKey is SDJMOBBEJMJZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c15-13(19)10-8-16(5-6-18-10)14(17)12-7-9-3-1-2-4-11(9)20-12/h1-4,10,12H,5-8H2,(H2,15,19).
What are the key properties of 4-(2,3-dihydro-1-benzothiophene-2-carbonyl)morpholine-2-carbothioamide?
4-(2,3-dihydro-1-benzothiophene-2-carbonyl)morpholine-2-carbothioamide has a molecular weight of 308.43 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophene-2-carbonyl)morpholine-2-carbothioamide is sourced from PubChem (CID 79674142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).