1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide

C16H23N3OS — CID 107160983

IUPAC1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide
SMILESCN(C)c1cccc(C(=O)N2CCC(C)(C(N)=S)CC2)c1
InChIInChI=1S/C16H23N3OS/c1-16(15(17)21)7-9-19(10-8-16)14(20)12-5-4-6-13(11-12)18(2)3/h4-6,11H,7-10H2,1-3H3,(H2,17,21)
InChIKeyPUFPAYLVRUBIQQ-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.28
Rot. Bonds3

About 1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide

1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide (PubChem CID 107160983) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide
PubChem CID107160983
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide
SMILESCN(C)c1cccc(C(=O)N2CCC(C)(C(N)=S)CC2)c1
InChIInChI=1S/C16H23N3OS/c1-16(15(17)21)7-9-19(10-8-16)14(20)12-5-4-6-13(11-12)18(2)3/h4-6,11H,7-10H2,1-3H3,(H2,17,21)
InChIKeyPUFPAYLVRUBIQQ-UHFFFAOYSA-N
XLogP2.28
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.28
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-benzoyl-4-methylpiperidine-4-carbothioamide
CID 107160872
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpiperidine-4-carbothioamide
CID 107160873
1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107160927
1-(4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107161015
1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide
CID 107161128
[4-(aminomethyl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 53489592
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 69320476
[3-(dimethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 2598413
1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63144613
[3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(dimethylamino)phenyl]methanone
CID 131640802
(3R)-8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95728540

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide?
The IUPAC name of 1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide (CID 107160983) is 1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide?
The canonical SMILES for 1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide is CN(C)c1cccc(C(=O)N2CCC(C)(C(N)=S)CC2)c1.
What is the InChIKey of 1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide?
The InChIKey is PUFPAYLVRUBIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-16(15(17)21)7-9-19(10-8-16)14(20)12-5-4-6-13(11-12)18(2)3/h4-6,11H,7-10H2,1-3H3,(H2,17,21).
What are the key properties of 1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide?
1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide has a molecular weight of 305.45 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 107160983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).