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

C7H10ClF2N3S — CID 107490143

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(N(CCCl)CC(F)F)n1
InChIInChI=1S/C7H10ClF2N3S/c1-5-11-7(14-12-5)13(3-2-8)4-6(9)10/h6H,2-4H2,1H3
InChIKeyRITNBQKADJDZSQ-UHFFFAOYSA-N
MW241.69 g/mol
LogP2.16
Rot. Bonds5

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

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methyl-1,2,4-thiadiazol-5-amine (PubChem CID 107490143) has the molecular formula C7H10ClF2N3S and a molecular weight of 241.69 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methyl-1,2,4-thiadiazol-5-amine
PubChem CID107490143
Molecular FormulaC7H10ClF2N3S
Molecular Weight241.69 g/mol
Exact Mass241.03
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(N(CCCl)CC(F)F)n1
InChIInChI=1S/C7H10ClF2N3S/c1-5-11-7(14-12-5)13(3-2-8)4-6(9)10/h6H,2-4H2,1H3
InChIKeyRITNBQKADJDZSQ-UHFFFAOYSA-N
XLogP2.16
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.69
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methyl-1,2,4-thiadiazol-5-amine (CID 107490143) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methyl-1,2,4-thiadiazol-5-amine is Cc1nsc(N(CCCl)CC(F)F)n1.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methyl-1,2,4-thiadiazol-5-amine?
The InChIKey is RITNBQKADJDZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClF2N3S/c1-5-11-7(14-12-5)13(3-2-8)4-6(9)10/h6H,2-4H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methyl-1,2,4-thiadiazol-5-amine?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methyl-1,2,4-thiadiazol-5-amine has a molecular weight of 241.69 g/mol, XLogP of 2.16, 5 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-methyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107490143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).