N-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide

C13H19FN2OS — CID 107025789

IUPACN-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide
SMILESCC(CCN(C)C)NC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C13H19FN2OS/c1-9(6-7-16(2)3)15-13(17)10-4-5-11(14)12(18)8-10/h4-5,8-9,18H,6-7H2,1-3H3,(H,15,17)
InChIKeyNPFULYXGXFSGAW-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.18
Rot. Bonds5

About N-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide

N-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide (PubChem CID 107025789) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is N-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide
PubChem CID107025789
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC NameN-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide
SMILESCC(CCN(C)C)NC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C13H19FN2OS/c1-9(6-7-16(2)3)15-13(17)10-4-5-11(14)12(18)8-10/h4-5,8-9,18H,6-7H2,1-3H3,(H,15,17)
InChIKeyNPFULYXGXFSGAW-UHFFFAOYSA-N
XLogP2.18
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(1-hydroxypropan-2-yl)-3-sulfanylbenzamide
CID 107029570
4-fluoro-N-(1-methoxypropan-2-yl)-3-sulfanylbenzamide
CID 107020016
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide
CID 107036007
4-fluoro-N-pent-4-en-2-yl-3-sulfanylbenzamide
CID 107035149
4-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)-3-sulfanylbenzamide
CID 107035469
4-amino-N-[4-(dimethylamino)butan-2-yl]benzamide
CID 54963307
N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide
CID 107036265
3-amino-4-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide
CID 54963258
4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide
CID 107025352
3-amino-N-[1-(dimethylamino)propan-2-yl]-4-fluorobenzamide
CID 82945495
3-bromo-N-[1-(dimethylamino)propan-2-yl]-4-fluorobenzamide
CID 107953084
N-[4-(dimethylamino)butan-2-yl]-4-(methoxymethyl)benzamide
CID 60600720

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide?
The IUPAC name of N-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide (CID 107025789) is N-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide.
What is the SMILES notation for N-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide?
The canonical SMILES for N-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide is CC(CCN(C)C)NC(=O)c1ccc(F)c(S)c1.
What is the InChIKey of N-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide?
The InChIKey is NPFULYXGXFSGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-9(6-7-16(2)3)15-13(17)10-4-5-11(14)12(18)8-10/h4-5,8-9,18H,6-7H2,1-3H3,(H,15,17).
What are the key properties of N-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide?
N-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide has a molecular weight of 270.37 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)butan-2-yl]-4-fluoro-3-sulfanylbenzamide is sourced from PubChem (CID 107025789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).