3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide

C13H19FN2OS — CID 66224940

IUPAC3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide
SMILESCC(CN)CSCCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C13H19FN2OS/c1-10(8-15)9-18-6-5-13(17)16-12-4-2-3-11(14)7-12/h2-4,7,10H,5-6,8-9,15H2,1H3,(H,16,17)
InChIKeyRBGYKCWUUBWPAL-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.48
Rot. Bonds7

About 3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide

3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide (PubChem CID 66224940) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide
PubChem CID66224940
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide
SMILESCC(CN)CSCCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C13H19FN2OS/c1-10(8-15)9-18-6-5-13(17)16-12-4-2-3-11(14)7-12/h2-4,7,10H,5-6,8-9,15H2,1H3,(H,16,17)
InChIKeyRBGYKCWUUBWPAL-UHFFFAOYSA-N
XLogP2.48
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide
CID 44817242
2-(2-aminoethylsulfanyl)-N-(3-fluorophenyl)acetamide
CID 24706980
3-(2-aminopropylsulfanyl)-N-phenylpropanamide
CID 66220664
2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442704
3-chloro-N-(3-fluorophenyl)propanamide
CID 3555695
3-[bis(2-methylpropyl)amino]-N-(3-fluorophenyl)propanamide
CID 60501159
N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide
CID 28887997
7-amino-N-[2-(3-fluoroanilino)-2-oxoethyl]heptanamide
CID 119758062
2-[2-(dimethylamino)ethylsulfanyl]-N-(3-fluorophenyl)acetamide
CID 134064922
(2R)-2-amino-N-[2-(3-fluoroanilino)-2-oxoethyl]propanamide
CID 119308751
2-[2-aminoethyl(propan-2-yl)amino]-N-(3-fluorophenyl)acetamide
CID 61351246
(2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid
CID 61142275

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide?
The IUPAC name of 3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide (CID 66224940) is 3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide.
What is the SMILES notation for 3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide?
The canonical SMILES for 3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide is CC(CN)CSCCC(=O)Nc1cccc(F)c1.
What is the InChIKey of 3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide?
The InChIKey is RBGYKCWUUBWPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-10(8-15)9-18-6-5-13(17)16-12-4-2-3-11(14)7-12/h2-4,7,10H,5-6,8-9,15H2,1H3,(H,16,17).
What are the key properties of 3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide?
3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide has a molecular weight of 270.37 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide is sourced from PubChem (CID 66224940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).