N-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine

C14H19F2NS — CID 79949049

IUPACN-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1NCc1ccc(F)cc1F
InChIInChI=1S/C14H19F2NS/c1-14(2)5-6-18-9-13(14)17-8-10-3-4-11(15)7-12(10)16/h3-4,7,13,17H,5-6,8-9H2,1-2H3
InChIKeyMHLWFJIJZRHXFK-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.59
Rot. Bonds3

About N-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine

N-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine (PubChem CID 79949049) has the molecular formula C14H19F2NS and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine
PubChem CID79949049
Molecular FormulaC14H19F2NS
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1NCc1ccc(F)cc1F
InChIInChI=1S/C14H19F2NS/c1-14(2)5-6-18-9-13(14)17-8-10-3-4-11(15)7-12(10)16/h3-4,7,13,17H,5-6,8-9H2,1-2H3
InChIKeyMHLWFJIJZRHXFK-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-[(2,4-difluorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79835366
4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine
CID 79948692
N-[(2,4-difluorophenyl)methyl]thietan-3-amine
CID 130654551
[4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol
CID 107229911
N-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine
CID 83076961
N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine
CID 79952105
N-[(2,4-difluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine
CID 65083467
N-[(4-bromo-2-fluorophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61222285
3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile
CID 79949035
4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine
CID 79948620
N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 106259675
N-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine
CID 79948608

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine (CID 79949049) is N-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine is CC1(C)CCSCC1NCc1ccc(F)cc1F.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine?
The InChIKey is MHLWFJIJZRHXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NS/c1-14(2)5-6-18-9-13(14)17-8-10-3-4-11(15)7-12(10)16/h3-4,7,13,17H,5-6,8-9H2,1-2H3.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine?
N-[(2,4-difluorophenyl)methyl]-4,4-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-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79949049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).