6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide

C16H14BrNOS — CID 103824835

IUPAC6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide
SMILESC#CCSCCNC(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C16H14BrNOS/c1-2-8-20-9-7-18-16(19)14-4-3-13-11-15(17)6-5-12(13)10-14/h1,3-6,10-11H,7-9H2,(H,18,19)
InChIKeyTZDXFKGSLGBISN-UHFFFAOYSA-N
MW348.27 g/mol
LogP3.70
Rot. Bonds5

About 6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide

6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide (PubChem CID 103824835) has the molecular formula C16H14BrNOS and a molecular weight of 348.27 g/mol. Its IUPAC name is 6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide
PubChem CID103824835
Molecular FormulaC16H14BrNOS
Molecular Weight348.27 g/mol
Exact Mass347.00
IUPAC Name6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide
SMILESC#CCSCCNC(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C16H14BrNOS/c1-2-8-20-9-7-18-16(19)14-4-3-13-11-15(17)6-5-12(13)10-14/h1,3-6,10-11H,7-9H2,(H,18,19)
InChIKeyTZDXFKGSLGBISN-UHFFFAOYSA-N
XLogP3.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103855176
3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103842048
4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid
CID 114188190
4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 106425242
N-(3-amino-3-oxopropyl)-6-bromonaphthalene-2-carboxamide
CID 91636090
2-oxo-N-(2-prop-2-ynylsulfanylethyl)-1,3-dihydroindole-6-carboxamide
CID 102737406
3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 104864823
6-bromo-N-but-3-enylnaphthalene-2-carboxamide
CID 113465704
N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide
CID 113240176
6-bromo-N-(2-methylsulfinylethyl)naphthalene-2-carboxamide
CID 113278435
2-N,6-N-bis(2-methylsulfanylethyl)naphthalene-2,6-dicarboxamide
CID 58451849
3-[(6-bromonaphthalene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 115353673

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide?
The IUPAC name of 6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide (CID 103824835) is 6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide.
What is the SMILES notation for 6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide?
The canonical SMILES for 6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide is C#CCSCCNC(=O)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide?
The InChIKey is TZDXFKGSLGBISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNOS/c1-2-8-20-9-7-18-16(19)14-4-3-13-11-15(17)6-5-12(13)10-14/h1,3-6,10-11H,7-9H2,(H,18,19).
What are the key properties of 6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide?
6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide has a molecular weight of 348.27 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide is sourced from PubChem (CID 103824835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).