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

C9H12ClF2N3S — CID 107489776

IUPACN-(2-chloroethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)CN(CCCl)c1nc(C2CC2)ns1
InChIInChI=1S/C9H12ClF2N3S/c10-3-4-15(5-7(11)12)9-13-8(14-16-9)6-1-2-6/h6-7H,1-5H2
InChIKeyORNMGKBGKHNYJX-UHFFFAOYSA-N
MW267.73 g/mol
LogP2.73
Rot. Bonds6

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

N-(2-chloroethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107489776) has the molecular formula C9H12ClF2N3S and a molecular weight of 267.73 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107489776
Molecular FormulaC9H12ClF2N3S
Molecular Weight267.73 g/mol
Exact Mass267.04
IUPAC NameN-(2-chloroethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)CN(CCCl)c1nc(C2CC2)ns1
InChIInChI=1S/C9H12ClF2N3S/c10-3-4-15(5-7(11)12)9-13-8(14-16-9)6-1-2-6/h6-7H,1-5H2
InChIKeyORNMGKBGKHNYJX-UHFFFAOYSA-N
XLogP2.73
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.73
LogP ≤ 52.73
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

N-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306036
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
N-(2-chloroethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306051
5-[3-(Chloromethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306061
N-(3-chloropropyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306165
N-(3-chlorobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306179
N-(2-chloroethyl)-N-cyclobutyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306214
N-(2-bromoethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine
CID 107489305
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine
CID 107489842
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 107489983

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-chloroethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine (CID 107489776) is N-(2-chloroethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-chloroethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-chloroethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine is FC(F)CN(CCCl)c1nc(C2CC2)ns1.
What is the InChIKey of N-(2-chloroethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is ORNMGKBGKHNYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF2N3S/c10-3-4-15(5-7(11)12)9-13-8(14-16-9)6-1-2-6/h6-7H,1-5H2.
What are the key properties of N-(2-chloroethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine?
N-(2-chloroethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 267.73 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-cyclopropyl-N-(2,2-difluoroethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107489776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).