N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide

C15H17FN2OS — CID 80594944

IUPACN-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide
SMILESNCC#Cc1ccc(NC(=O)C2CCCCS2)c(F)c1
InChIInChI=1S/C15H17FN2OS/c16-12-10-11(4-3-8-17)6-7-13(12)18-15(19)14-5-1-2-9-20-14/h6-7,10,14H,1-2,5,8-9,17H2,(H,18,19)
InChIKeyFAUGMJSJWGSQHA-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.36
Rot. Bonds2

About N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide

N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide (PubChem CID 80594944) has the molecular formula C15H17FN2OS and a molecular weight of 292.38 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide
PubChem CID80594944
Molecular FormulaC15H17FN2OS
Molecular Weight292.38 g/mol
Exact Mass292.10
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide
SMILESNCC#Cc1ccc(NC(=O)C2CCCCS2)c(F)c1
InChIInChI=1S/C15H17FN2OS/c16-12-10-11(4-3-8-17)6-7-13(12)18-15(19)14-5-1-2-9-20-14/h6-7,10,14H,1-2,5,8-9,17H2,(H,18,19)
InChIKeyFAUGMJSJWGSQHA-UHFFFAOYSA-N
XLogP2.36
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.36
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

N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]thiane-2-carboxamide
CID 80596616
N-(4-amino-2-fluorophenyl)thiane-2-carboxamide
CID 80594241
1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea
CID 62698555
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002393
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]urea
CID 60814279
N-(2-fluorophenyl)thiane-2-carboxamide
CID 110858566
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide
CID 82766126
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide
CID 62804364
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]cyclopropanecarboxamide
CID 60803979
1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea
CID 54922971
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]cyclobutanecarboxamide
CID 60803530
N-(2,3,4-trifluorophenyl)thiolane-2-carboxamide
CID 110865134

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide (CID 80594944) is N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide is NCC#Cc1ccc(NC(=O)C2CCCCS2)c(F)c1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide?
The InChIKey is FAUGMJSJWGSQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2OS/c16-12-10-11(4-3-8-17)6-7-13(12)18-15(19)14-5-1-2-9-20-14/h6-7,10,14H,1-2,5,8-9,17H2,(H,18,19).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide?
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide has a molecular weight of 292.38 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide is sourced from PubChem (CID 80594944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).