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

C17H22N2OS — CID 107160873

IUPAC1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpiperidine-4-carbothioamide
SMILESCC1(C(N)=S)CCN(C(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C17H22N2OS/c1-17(16(18)21)7-9-19(10-8-17)15(20)14-6-5-12-3-2-4-13(12)11-14/h5-6,11H,2-4,7-10H2,1H3,(H2,18,21)
InChIKeyRQNCRSQNJVEWEP-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.70
Rot. Bonds2

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

1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpiperidine-4-carbothioamide (PubChem CID 107160873) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpiperidine-4-carbothioamide
PubChem CID107160873
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpiperidine-4-carbothioamide
SMILESCC1(C(N)=S)CCN(C(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C17H22N2OS/c1-17(16(18)21)7-9-19(10-8-17)15(20)14-6-5-12-3-2-4-13(12)11-14/h5-6,11H,2-4,7-10H2,1H3,(H2,18,21)
InChIKeyRQNCRSQNJVEWEP-UHFFFAOYSA-N
XLogP2.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide
CID 107161128
1-(4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107161015
1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107160927
1-benzoyl-4-methylpiperidine-4-carbothioamide
CID 107160872
1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide
CID 107160983
2-[1-(2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]acetamide
CID 86996686
2,3-dihydro-1H-inden-5-yl-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51305538
ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808962
[4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38461269
[4-(2-aminoethyl)piperazin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 43251620
[4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone;hydrochloride
CID 119520750
phenyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 84543270

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpiperidine-4-carbothioamide?
The IUPAC name of 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpiperidine-4-carbothioamide (CID 107160873) is 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpiperidine-4-carbothioamide?
The canonical SMILES for 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpiperidine-4-carbothioamide is CC1(C(N)=S)CCN(C(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpiperidine-4-carbothioamide?
The InChIKey is RQNCRSQNJVEWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-17(16(18)21)7-9-19(10-8-17)15(20)14-6-5-12-3-2-4-13(12)11-14/h5-6,11H,2-4,7-10H2,1H3,(H2,18,21).
What are the key properties of 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpiperidine-4-carbothioamide?
1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpiperidine-4-carbothioamide has a molecular weight of 302.44 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 107160873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).