N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine

C14H19F2NS — CID 79958969

IUPACN-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(NCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H19F2NS/c1-14(2)6-11(8-18-9-14)17-7-10-3-4-12(15)13(16)5-10/h3-5,11,17H,6-9H2,1-2H3
InChIKeyXBIAICSANIHZNW-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.59
Rot. Bonds3

About N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine

N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine (PubChem CID 79958969) has the molecular formula C14H19F2NS and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine
PubChem CID79958969
Molecular FormulaC14H19F2NS
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(NCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H19F2NS/c1-14(2)6-11(8-18-9-14)17-7-10-3-4-12(15)13(16)5-10/h3-5,11,17H,6-9H2,1-2H3
InChIKeyXBIAICSANIHZNW-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine
CID 79955611
5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine
CID 79955600
N-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine
CID 79959140
4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide
CID 79955054
5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine
CID 79955058
2-fluoro-4-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenol
CID 107685969
N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 114544151
4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline
CID 114547589
(1S,2R,3S,4R)-3-[(3,4-difluorophenyl)methylamino]-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 66674772
N-[(3,4-difluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine
CID 64745038
N-[(3,4-difluorophenyl)methyl]-2-methylcyclopropan-1-amine
CID 62396100
[1-[[(5,5-dimethylthian-3-yl)amino]methyl]cyclopropyl]methanol
CID 115454320

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine (CID 79958969) is N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine is CC1(C)CSCC(NCc2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine?
The InChIKey is XBIAICSANIHZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NS/c1-14(2)6-11(8-18-9-14)17-7-10-3-4-12(15)13(16)5-10/h3-5,11,17H,6-9H2,1-2H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine?
N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine has a molecular weight of 271.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79958969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).