N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine

C13H18FNS — CID 63807534

IUPACN-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine
SMILESCC(C)Sc1ccc(F)cc1CNC1CC1
InChIInChI=1S/C13H18FNS/c1-9(2)16-13-6-3-11(14)7-10(13)8-15-12-4-5-12/h3,6-7,9,12,15H,4-5,8H2,1-2H3
InChIKeyXMYRQZXLJSKJSM-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.58
Rot. Bonds5

About N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine

N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine (PubChem CID 63807534) has the molecular formula C13H18FNS and a molecular weight of 239.36 g/mol. Its IUPAC name is N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine
PubChem CID63807534
Molecular FormulaC13H18FNS
Molecular Weight239.36 g/mol
Exact Mass239.11
IUPAC NameN-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine
SMILESCC(C)Sc1ccc(F)cc1CNC1CC1
InChIInChI=1S/C13H18FNS/c1-9(2)16-13-6-3-11(14)7-10(13)8-15-12-4-5-12/h3,6-7,9,12,15H,4-5,8H2,1-2H3
InChIKeyXMYRQZXLJSKJSM-UHFFFAOYSA-N
XLogP3.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine
CID 63807461
3-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]sulfanylpropan-1-ol
CID 66126421
(5-fluoro-2-propan-2-ylsulfanylphenyl)methanamine
CID 63673498
N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine
CID 114123298
N-[[5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine
CID 55240971
N-[[5-methyl-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 114055458
N-[(5-fluoro-2-pyrimidin-4-ylsulfanylphenyl)methyl]cyclopropanamine
CID 55239640
N-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091712
4-chloro-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 102620151
N-[[5-fluoro-2-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 106496493
N-[[5-fluoro-2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]cyclopropanamine
CID 62490188
2-[(cyclopropylamino)methyl]-4-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 81056751

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine (CID 63807534) is N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine is CC(C)Sc1ccc(F)cc1CNC1CC1.
What is the InChIKey of N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine?
The InChIKey is XMYRQZXLJSKJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNS/c1-9(2)16-13-6-3-11(14)7-10(13)8-15-12-4-5-12/h3,6-7,9,12,15H,4-5,8H2,1-2H3.
What are the key properties of N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine?
N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine has a molecular weight of 239.36 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine is sourced from PubChem (CID 63807534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).