3-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine

C13H15ClFN3S — CID 82807470

IUPAC3-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(Cc2cccc(Cl)c2F)ns1
InChIInChI=1S/C13H15ClFN3S/c1-8(2)7-16-13-17-11(18-19-13)6-9-4-3-5-10(14)12(9)15/h3-5,8H,6-7H2,1-2H3,(H,16,17,18)
InChIKeyRJHAKXHAFOSCPB-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.99
Rot. Bonds5

About 3-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine

3-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (PubChem CID 82807470) has the molecular formula C13H15ClFN3S and a molecular weight of 299.80 g/mol. Its IUPAC name is 3-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
PubChem CID82807470
Molecular FormulaC13H15ClFN3S
Molecular Weight299.80 g/mol
Exact Mass299.07
IUPAC Name3-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(Cc2cccc(Cl)c2F)ns1
InChIInChI=1S/C13H15ClFN3S/c1-8(2)7-16-13-17-11(18-19-13)6-9-4-3-5-10(14)12(9)15/h3-5,8H,6-7H2,1-2H3,(H,16,17,18)
InChIKeyRJHAKXHAFOSCPB-UHFFFAOYSA-N
XLogP3.99
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methyl]-N-propyl-1,2,4-thiadiazol-5-amine
CID 65269214
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82802562
N-(2-methylpropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine
CID 65267638
2-[(3-chloro-2-fluorophenyl)methyl]-4-propan-2-yl-1,3-thiazole
CID 113415638
[2-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]hydrazine
CID 82790822
4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 114489002
3-[(4-chlorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 66144994
2-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 82790667
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 82803010
(1R)-1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904292
(1R)-1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol
CID 103431246
1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol
CID 82806358

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (CID 82807470) is 3-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is CC(C)CNc1nc(Cc2cccc(Cl)c2F)ns1.
What is the InChIKey of 3-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is RJHAKXHAFOSCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3S/c1-8(2)7-16-13-17-11(18-19-13)6-9-4-3-5-10(14)12(9)15/h3-5,8H,6-7H2,1-2H3,(H,16,17,18).
What are the key properties of 3-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
3-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 299.80 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 82807470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).