N-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine

C14H20FNS — CID 79955611

IUPACN-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(NCc2cccc(F)c2)C1
InChIInChI=1S/C14H20FNS/c1-14(2)7-13(9-17-10-14)16-8-11-4-3-5-12(15)6-11/h3-6,13,16H,7-10H2,1-2H3
InChIKeyBAKLQHWHONBJGC-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.45
Rot. Bonds3

About N-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine

N-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine (PubChem CID 79955611) has the molecular formula C14H20FNS and a molecular weight of 253.39 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine
PubChem CID79955611
Molecular FormulaC14H20FNS
Molecular Weight253.39 g/mol
Exact Mass253.13
IUPAC NameN-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(NCc2cccc(F)c2)C1
InChIInChI=1S/C14H20FNS/c1-14(2)7-13(9-17-10-14)16-8-11-4-3-5-12(15)6-11/h3-6,13,16H,7-10H2,1-2H3
InChIKeyBAKLQHWHONBJGC-UHFFFAOYSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine
CID 79958969
5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine
CID 79955058
5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine
CID 79955600
N-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine
CID 79959140
N-[(3-fluorophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61222650
4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide
CID 79955054
N-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide
CID 79959123
N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine
CID 79958305
N-[[3-(difluoromethyl)phenyl]methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 103965604
2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol
CID 79955614
N-[(4-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 112681857
N-[[3-(methoxymethyl)phenyl]methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 115998862

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine (CID 79955611) is N-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine is CC1(C)CSCC(NCc2cccc(F)c2)C1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine?
The InChIKey is BAKLQHWHONBJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNS/c1-14(2)7-13(9-17-10-14)16-8-11-4-3-5-12(15)6-11/h3-6,13,16H,7-10H2,1-2H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine?
N-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine has a molecular weight of 253.39 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79955611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).