N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine

C8H12ClF2N3S — CID 107490087

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(N(CCCl)CC(F)F)n1
InChIInChI=1S/C8H12ClF2N3S/c1-2-7-12-8(15-13-7)14(4-3-9)5-6(10)11/h6H,2-5H2,1H3
InChIKeyMBICDMIBCZKEDO-UHFFFAOYSA-N
MW255.72 g/mol
LogP2.41
Rot. Bonds6

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine (PubChem CID 107490087) has the molecular formula C8H12ClF2N3S and a molecular weight of 255.72 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine
PubChem CID107490087
Molecular FormulaC8H12ClF2N3S
Molecular Weight255.72 g/mol
Exact Mass255.04
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(N(CCCl)CC(F)F)n1
InChIInChI=1S/C8H12ClF2N3S/c1-2-7-12-8(15-13-7)14(4-3-9)5-6(10)11/h6H,2-5H2,1H3
InChIKeyMBICDMIBCZKEDO-UHFFFAOYSA-N
XLogP2.41
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Chloropiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306034
N-(3-chloropropyl)-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306035
N-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306036
N-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306039
5-[4-(2-Chloroethyl)piperazin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306042
N-(2-chloroethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306043
5-(3-Chloropiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306044
N-(2-chloroethyl)-N-propyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306046
N-(2-chloroethyl)-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306047
N-(2-chloropropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306048
5-[4-(2-Chloroethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306049
N-(2-chloroethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306051

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine (CID 107490087) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine is CCc1nsc(N(CCCl)CC(F)F)n1.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine?
The InChIKey is MBICDMIBCZKEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF2N3S/c1-2-7-12-8(15-13-7)14(4-3-9)5-6(10)11/h6H,2-5H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine has a molecular weight of 255.72 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107490087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).