3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-thiadiazol-5-one

C16H18ClFN2OS — CID 135368833

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-thiadiazol-5-one
SMILESO=c1snc(Cc2c(F)cccc2Cl)n1CC1CCCCC1
InChIInChI=1S/C16H18ClFN2OS/c17-13-7-4-8-14(18)12(13)9-15-19-22-16(21)20(15)10-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2
InChIKeyAVJOUSHOVKNORK-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.27
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-thiadiazol-5-one

3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-thiadiazol-5-one (PubChem CID 135368833) has the molecular formula C16H18ClFN2OS and a molecular weight of 340.85 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-thiadiazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-thiadiazol-5-one
PubChem CID135368833
Molecular FormulaC16H18ClFN2OS
Molecular Weight340.85 g/mol
Exact Mass340.08
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-thiadiazol-5-one
SMILESO=c1snc(Cc2c(F)cccc2Cl)n1CC1CCCCC1
InChIInChI=1S/C16H18ClFN2OS/c17-13-7-4-8-14(18)12(13)9-15-19-22-16(21)20(15)10-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2
InChIKeyAVJOUSHOVKNORK-UHFFFAOYSA-N
XLogP4.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-thiadiazol-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-thiadiazol-5-one (CID 135368833) is 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-thiadiazol-5-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-thiadiazol-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-thiadiazol-5-one is O=c1snc(Cc2c(F)cccc2Cl)n1CC1CCCCC1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-thiadiazol-5-one?
The InChIKey is AVJOUSHOVKNORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2OS/c17-13-7-4-8-14(18)12(13)9-15-19-22-16(21)20(15)10-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-thiadiazol-5-one?
3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-thiadiazol-5-one has a molecular weight of 340.85 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-thiadiazol-5-one is sourced from PubChem (CID 135368833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).