1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide

C16H20N2O2S — CID 107161128

IUPAC1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide
SMILESCC1(C(N)=S)CCN(C(=O)c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C16H20N2O2S/c1-16(15(17)21)5-7-18(8-6-16)14(19)12-2-3-13-11(10-12)4-9-20-13/h2-3,10H,4-9H2,1H3,(H2,17,21)
InChIKeyAUZJOOMHLYQLHE-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.15
Rot. Bonds2

About 1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide

1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide (PubChem CID 107161128) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide
PubChem CID107161128
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide
SMILESCC1(C(N)=S)CCN(C(=O)c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C16H20N2O2S/c1-16(15(17)21)5-7-18(8-6-16)14(19)12-2-3-13-11(10-12)4-9-20-13/h2-3,10H,4-9H2,1H3,(H2,17,21)
InChIKeyAUZJOOMHLYQLHE-UHFFFAOYSA-N
XLogP2.15
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpiperidine-4-carbothioamide
CID 107160873
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazine-1-sulfonamide
CID 62199773
2,3-dihydro-1-benzofuran-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 86985261
1-(3,4-dihydro-2H-chromene-6-carbonyl)piperidine-4-carboxamide
CID 110693355
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
1-(4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107161015
1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107160927
2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802210
1-benzoyl-4-methylpiperidine-4-carbothioamide
CID 107160872
[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 110814917
1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide
CID 107160983

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide (CID 107161128) is 1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide is CC1(C(N)=S)CCN(C(=O)c2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide?
The InChIKey is AUZJOOMHLYQLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-16(15(17)21)5-7-18(8-6-16)14(19)12-2-3-13-11(10-12)4-9-20-13/h2-3,10H,4-9H2,1H3,(H2,17,21).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide?
1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide has a molecular weight of 304.42 g/mol, XLogP of 2.15, 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-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 107161128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).