1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine

C15H22FNS — CID 80600563

IUPAC1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine
SMILESCc1ccc(C(C)NCC2CCCCS2)cc1F
InChIInChI=1S/C15H22FNS/c1-11-6-7-13(9-15(11)16)12(2)17-10-14-5-3-4-8-18-14/h6-7,9,12,14,17H,3-5,8,10H2,1-2H3
InChIKeyPMGMFUFPIOYEMR-UHFFFAOYSA-N
MW267.41 g/mol
LogP4.07
Rot. Bonds4

About 1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine

1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine (PubChem CID 80600563) has the molecular formula C15H22FNS and a molecular weight of 267.41 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine
PubChem CID80600563
Molecular FormulaC15H22FNS
Molecular Weight267.41 g/mol
Exact Mass267.15
IUPAC Name1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine
SMILESCc1ccc(C(C)NCC2CCCCS2)cc1F
InChIInChI=1S/C15H22FNS/c1-11-6-7-13(9-15(11)16)12(2)17-10-14-5-3-4-8-18-14/h6-7,9,12,14,17H,3-5,8,10H2,1-2H3
InChIKeyPMGMFUFPIOYEMR-UHFFFAOYSA-N
XLogP4.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80594883
1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600440
N-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine
CID 115727305
1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600657
1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 81343587
1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600271
5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol
CID 80601318
1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80595105
N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 81039643
N-[(5,5-dimethyloxolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 116521577
1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80596058
1-(4-ethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80584060

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine (CID 80600563) is 1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine is Cc1ccc(C(C)NCC2CCCCS2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine?
The InChIKey is PMGMFUFPIOYEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNS/c1-11-6-7-13(9-15(11)16)12(2)17-10-14-5-3-4-8-18-14/h6-7,9,12,14,17H,3-5,8,10H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine?
1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine has a molecular weight of 267.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine is sourced from PubChem (CID 80600563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).