3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide

C17H26N2OS — CID 62123024

IUPAC3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide
SMILESCC1CCCN(CCCOc2cccc(C(N)=S)c2)C1C
InChIInChI=1S/C17H26N2OS/c1-13-6-4-9-19(14(13)2)10-5-11-20-16-8-3-7-15(12-16)17(18)21/h3,7-8,12-14H,4-6,9-11H2,1-2H3,(H2,18,21)
InChIKeyLQTPLOAKVBLKSY-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.21
Rot. Bonds6

About 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide

3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide (PubChem CID 62123024) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide
PubChem CID62123024
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide
SMILESCC1CCCN(CCCOc2cccc(C(N)=S)c2)C1C
InChIInChI=1S/C17H26N2OS/c1-13-6-4-9-19(14(13)2)10-5-11-20-16-8-3-7-15(12-16)17(18)21/h3,7-8,12-14H,4-6,9-11H2,1-2H3,(H2,18,21)
InChIKeyLQTPLOAKVBLKSY-UHFFFAOYSA-N
XLogP3.21
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide 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

3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 63067439
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile
CID 62123740
3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 102958115
3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 102958081
3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile
CID 62123204
3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide
CID 65281532
3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide
CID 62545353
3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 61421199
3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide
CID 43290924
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296
3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
CID 107072339
[3-methyl-1-(3-phenoxypropyl)piperidin-2-yl]methanamine
CID 62935912

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide?
The IUPAC name of 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide (CID 62123024) is 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide?
The canonical SMILES for 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide is CC1CCCN(CCCOc2cccc(C(N)=S)c2)C1C.
What is the InChIKey of 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide?
The InChIKey is LQTPLOAKVBLKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-13-6-4-9-19(14(13)2)10-5-11-20-16-8-3-7-15(12-16)17(18)21/h3,7-8,12-14H,4-6,9-11H2,1-2H3,(H2,18,21).
What are the key properties of 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide?
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide has a molecular weight of 306.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide is sourced from PubChem (CID 62123024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).