3-[(2-chloro-6-fluorophenyl)methyl]-N-propyl-1,2,4-thiadiazol-5-amine

C12H13ClFN3S — CID 65269214

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-N-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCNc1nc(Cc2c(F)cccc2Cl)ns1
InChIInChI=1S/C12H13ClFN3S/c1-2-6-15-12-16-11(17-18-12)7-8-9(13)4-3-5-10(8)14/h3-5H,2,6-7H2,1H3,(H,15,16,17)
InChIKeyDQTCMHVHICNXAU-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.74
Rot. Bonds5

About 3-[(2-chloro-6-fluorophenyl)methyl]-N-propyl-1,2,4-thiadiazol-5-amine

3-[(2-chloro-6-fluorophenyl)methyl]-N-propyl-1,2,4-thiadiazol-5-amine (PubChem CID 65269214) has the molecular formula C12H13ClFN3S and a molecular weight of 285.77 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-N-propyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-N-propyl-1,2,4-thiadiazol-5-amine
PubChem CID65269214
Molecular FormulaC12H13ClFN3S
Molecular Weight285.77 g/mol
Exact Mass285.05
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-N-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCNc1nc(Cc2c(F)cccc2Cl)ns1
InChIInChI=1S/C12H13ClFN3S/c1-2-6-15-12-16-11(17-18-12)7-8-9(13)4-3-5-10(8)14/h3-5H,2,6-7H2,1H3,(H,15,16,17)
InChIKeyDQTCMHVHICNXAU-UHFFFAOYSA-N
XLogP3.74
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-propyl-3-(pyridin-4-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 65268531
3-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 82807470
3-(3-chloro-4-fluorophenyl)-N-propyl-1,2,4-thiadiazol-5-amine
CID 65268814
3-chloro-5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 102944096
2-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-iodo-6-methylpyrimidin-4-amine
CID 66305117
2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798327
2-[(2-chloro-6-fluorophenyl)methyl]-5-ethylthiophene
CID 178141590
4-(2,6-difluorophenyl)-N-propyl-1,3-thiazol-2-amine
CID 60676021
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-thiazole
CID 112683812
4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]-5,6-dimethylpyrimidine
CID 63024195
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 63022131
2-(2-chloro-6-fluorophenyl)-N-methylethanamine
CID 43163676

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-N-propyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-N-propyl-1,2,4-thiadiazol-5-amine (CID 65269214) is 3-[(2-chloro-6-fluorophenyl)methyl]-N-propyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-N-propyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-N-propyl-1,2,4-thiadiazol-5-amine is CCCNc1nc(Cc2c(F)cccc2Cl)ns1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-N-propyl-1,2,4-thiadiazol-5-amine?
The InChIKey is DQTCMHVHICNXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3S/c1-2-6-15-12-16-11(17-18-12)7-8-9(13)4-3-5-10(8)14/h3-5H,2,6-7H2,1H3,(H,15,16,17).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-N-propyl-1,2,4-thiadiazol-5-amine?
3-[(2-chloro-6-fluorophenyl)methyl]-N-propyl-1,2,4-thiadiazol-5-amine has a molecular weight of 285.77 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-N-propyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65269214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).