N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine

C14H19F2NOS — CID 55129593

IUPACN-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine
SMILESCC(NC1CCCSC1)c1ccccc1OC(F)F
InChIInChI=1S/C14H19F2NOS/c1-10(17-11-5-4-8-19-9-11)12-6-2-3-7-13(12)18-14(15)16/h2-3,6-7,10-11,14,17H,4-5,8-9H2,1H3
InChIKeySJQPLBWGLIQVQJ-UHFFFAOYSA-N
MW287.37 g/mol
LogP3.83
Rot. Bonds5

About N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine

N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine (PubChem CID 55129593) has the molecular formula C14H19F2NOS and a molecular weight of 287.37 g/mol. Its IUPAC name is N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine.

Molecular Properties

Compound NameN-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine
PubChem CID55129593
Molecular FormulaC14H19F2NOS
Molecular Weight287.37 g/mol
Exact Mass287.12
IUPAC NameN-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine
SMILESCC(NC1CCCSC1)c1ccccc1OC(F)F
InChIInChI=1S/C14H19F2NOS/c1-10(17-11-5-4-8-19-9-11)12-6-2-3-7-13(12)18-14(15)16/h2-3,6-7,10-11,14,17H,4-5,8-9H2,1H3
InChIKeySJQPLBWGLIQVQJ-UHFFFAOYSA-N
XLogP3.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine
CID 81397363
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine
CID 79953641
N-[1-(2-ethoxyphenyl)ethyl]thiolan-3-amine
CID 103779622
N-[1-(2-chlorophenyl)ethyl]thian-3-amine
CID 62873606
N-[1-[2-(difluoromethoxy)phenyl]ethyl]cyclopent-3-en-1-amine
CID 113262690
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-1-methylpiperidin-4-amine
CID 43373385
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3,5-dimethylcyclohexan-1-amine
CID 64751364
3-N-[1-[2-(difluoromethoxy)phenyl]ethyl]cyclopentane-1,3-diamine
CID 79461771
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylcyclopentan-1-amine
CID 79860740
4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol
CID 104582898
(1S)-1-cyclohexyl-N-[1-[2-(difluoromethoxy)phenyl]ethyl]ethanamine
CID 81390973
N-[1-(2-propan-2-yloxyphenyl)ethyl]cyclopropanamine
CID 103439093

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine?
The IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine (CID 55129593) is N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine.
What is the SMILES notation for N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine?
The canonical SMILES for N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine is CC(NC1CCCSC1)c1ccccc1OC(F)F.
What is the InChIKey of N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine?
The InChIKey is SJQPLBWGLIQVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NOS/c1-10(17-11-5-4-8-19-9-11)12-6-2-3-7-13(12)18-14(15)16/h2-3,6-7,10-11,14,17H,4-5,8-9H2,1H3.
What are the key properties of N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine?
N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine has a molecular weight of 287.37 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine is sourced from PubChem (CID 55129593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).