3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide

C15H18N2OS — CID 103064460

IUPAC3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide
SMILESCc1c(C#CCN)cccc1C(=O)NC1CCSC1
InChIInChI=1S/C15H18N2OS/c1-11-12(5-3-8-16)4-2-6-14(11)15(18)17-13-7-9-19-10-13/h2,4,6,13H,7-10,16H2,1H3,(H,17,18)
InChIKeyLYDYHHRFXDAITO-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.54
Rot. Bonds2

About 3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide

3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide (PubChem CID 103064460) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide
PubChem CID103064460
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide
SMILESCc1c(C#CCN)cccc1C(=O)NC1CCSC1
InChIInChI=1S/C15H18N2OS/c1-11-12(5-3-8-16)4-2-6-14(11)15(18)17-13-7-9-19-10-13/h2,4,6,13H,7-10,16H2,1H3,(H,17,18)
InChIKeyLYDYHHRFXDAITO-UHFFFAOYSA-N
XLogP1.54
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide
CID 103064470
2,3-dihydroxy-N-(thiolan-3-yl)benzamide
CID 103063299
2-(3-aminoprop-1-ynyl)-N-cyclohexylbenzamide
CID 54921994
3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide
CID 83016925
3-(3-hydroxyprop-1-ynyl)-N-(thiolan-3-yl)pyridine-2-carboxamide
CID 107523343
N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(3-aminoprop-1-ynyl)-2-methylbenzamide
CID 106346976
3-(3-aminoprop-1-ynyl)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432496
2-amino-3-nitro-N-(thian-3-yl)benzamide
CID 115679278
3-nitro-2-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064779
2-(3-aminoprop-1-ynyl)-N-(2-methylcyclopentyl)benzamide
CID 55171481
2-(3-aminoprop-1-ynyl)-N-(2-methylcyclohexyl)benzamide
CID 60820990
2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064701

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide (CID 103064460) is 3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide is Cc1c(C#CCN)cccc1C(=O)NC1CCSC1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide?
The InChIKey is LYDYHHRFXDAITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-11-12(5-3-8-16)4-2-6-14(11)15(18)17-13-7-9-19-10-13/h2,4,6,13H,7-10,16H2,1H3,(H,17,18).
What are the key properties of 3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide?
3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide has a molecular weight of 274.39 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide is sourced from PubChem (CID 103064460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).