3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide

C12H17FN2OS — CID 66230954

IUPAC3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide
SMILESCC(CCN)SCc1cc(C(N)=O)ccc1F
InChIInChI=1S/C12H17FN2OS/c1-8(4-5-14)17-7-10-6-9(12(15)16)2-3-11(10)13/h2-3,6,8H,4-5,7,14H2,1H3,(H2,15,16)
InChIKeyHORPNPCZVPAROY-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.90
Rot. Bonds6

About 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide

3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide (PubChem CID 66230954) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide
PubChem CID66230954
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide
SMILESCC(CCN)SCc1cc(C(N)=O)ccc1F
InChIInChI=1S/C12H17FN2OS/c1-8(4-5-14)17-7-10-6-9(12(15)16)2-3-11(10)13/h2-3,6,8H,4-5,7,14H2,1H3,(H2,15,16)
InChIKeyHORPNPCZVPAROY-UHFFFAOYSA-N
XLogP1.90
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 66229073
4-fluoro-3-[(propan-2-ylamino)methyl]benzamide
CID 24694362
2-[(5-carbamoyl-2-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 81223350
4-fluoro-3-(hydroxymethyl)benzamide
CID 43558815
3-amino-4-(butan-2-ylsulfanylmethyl)benzamide
CID 43377238
4-fluoro-3-[(pentan-2-ylamino)methyl]benzamide
CID 43199111
3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide
CID 79836686
3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid
CID 66138963
4-fluoro-3-[(4-hydroxypentylamino)methyl]benzamide
CID 106131097
4-fluoro-3-[(6-methylheptan-2-ylamino)methyl]benzamide
CID 61469454
3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide
CID 43305542
4-[[2-(4-aminobutan-2-ylsulfanyl)acetyl]amino]benzamide
CID 66228849

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide?
The IUPAC name of 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide (CID 66230954) is 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide.
What is the SMILES notation for 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide?
The canonical SMILES for 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide is CC(CCN)SCc1cc(C(N)=O)ccc1F.
What is the InChIKey of 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide?
The InChIKey is HORPNPCZVPAROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-8(4-5-14)17-7-10-6-9(12(15)16)2-3-11(10)13/h2-3,6,8H,4-5,7,14H2,1H3,(H2,15,16).
What are the key properties of 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide?
3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide has a molecular weight of 256.35 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide is sourced from PubChem (CID 66230954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).