N-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine

C13H16Cl2FNS — CID 83076961

IUPACN-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H16Cl2FNS/c1-13(2)3-4-18-7-11(13)17-12-9(14)5-8(16)6-10(12)15/h5-6,11,17H,3-4,7H2,1-2H3
InChIKeyBHNNHIMEWJUQAM-UHFFFAOYSA-N
MW308.25 g/mol
LogP5.08
Rot. Bonds2

About N-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine

N-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine (PubChem CID 83076961) has the molecular formula C13H16Cl2FNS and a molecular weight of 308.25 g/mol. Its IUPAC name is N-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine
PubChem CID83076961
Molecular FormulaC13H16Cl2FNS
Molecular Weight308.25 g/mol
Exact Mass307.04
IUPAC NameN-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H16Cl2FNS/c1-13(2)3-4-18-7-11(13)17-12-9(14)5-8(16)6-10(12)15/h5-6,11,17H,3-4,7H2,1-2H3
InChIKeyBHNNHIMEWJUQAM-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.25
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-N-(2,4,6-trichlorophenyl)thian-3-amine
CID 79951111
N-(4-bromo-2,6-dimethylphenyl)-4,4-dimethylthian-3-amine
CID 79947859
N-[3,5-dichloro-4-(difluoromethoxy)phenyl]-4,4-dimethylthian-3-amine
CID 79952624
N-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine
CID 79949049
N-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine
CID 79951099
2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide
CID 79954819
4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine
CID 79952102
4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine
CID 79952289
4,4-dimethyl-N-naphthalen-2-ylthian-3-amine
CID 79951922
N-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine
CID 79947776
4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine
CID 79948259
2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 83076812

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine?
The IUPAC name of N-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine (CID 83076961) is N-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine?
The canonical SMILES for N-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine is CC1(C)CCSCC1Nc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of N-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine?
The InChIKey is BHNNHIMEWJUQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNS/c1-13(2)3-4-18-7-11(13)17-12-9(14)5-8(16)6-10(12)15/h5-6,11,17H,3-4,7H2,1-2H3.
What are the key properties of N-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine?
N-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine has a molecular weight of 308.25 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine is sourced from PubChem (CID 83076961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).