3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-methylpyridin-2-amine

C14H13Cl2FN2S — CID 123756402

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-methylpyridin-2-amine
SMILESCc1cnc(N)c(SC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C14H13Cl2FN2S/c1-7-5-11(14(18)19-6-7)20-8(2)12-9(15)3-4-10(17)13(12)16/h3-6,8H,1-2H3,(H2,18,19)
InChIKeyISGPXWJNBYCPFW-UHFFFAOYSA-N
MW331.24 g/mol
LogP5.27
Rot. Bonds3

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-methylpyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-methylpyridin-2-amine (PubChem CID 123756402) has the molecular formula C14H13Cl2FN2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-methylpyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-methylpyridin-2-amine
PubChem CID123756402
Molecular FormulaC14H13Cl2FN2S
Molecular Weight331.24 g/mol
Exact Mass330.02
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-methylpyridin-2-amine
SMILESCc1cnc(N)c(SC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C14H13Cl2FN2S/c1-7-5-11(14(18)19-6-7)20-8(2)12-9(15)3-4-10(17)13(12)16/h3-6,8H,1-2H3,(H2,18,19)
InChIKeyISGPXWJNBYCPFW-UHFFFAOYSA-N
XLogP5.27
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.24
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-3-pyridinyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 77137907
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-ethylpyridin-2-amine
CID 143190028
5-bromo-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-amine
CID 21111477
5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridin-3-amine
CID 59231694
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-fluorophenyl)pyridin-2-amine
CID 21110796
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine
CID 150989767
5-(6-bromo-3-pyridinyl)-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
CID 59599434
1-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethane-1,2-diol
CID 21111371
5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrimidin-2-amine
CID 138319691
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-(dimethylamino)phenyl]pyridin-2-amine
CID 21110793
3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide
CID 69459031
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-phenylpyrazin-2-amine
CID 141136428

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-methylpyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-methylpyridin-2-amine (CID 123756402) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-methylpyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-methylpyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-methylpyridin-2-amine is Cc1cnc(N)c(SC(C)c2c(Cl)ccc(F)c2Cl)c1.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-methylpyridin-2-amine?
The InChIKey is ISGPXWJNBYCPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2FN2S/c1-7-5-11(14(18)19-6-7)20-8(2)12-9(15)3-4-10(17)13(12)16/h3-6,8H,1-2H3,(H2,18,19).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-methylpyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-methylpyridin-2-amine has a molecular weight of 331.24 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-5-methylpyridin-2-amine is sourced from PubChem (CID 123756402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).