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

C9H14ClF2N3S — CID 107489842

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(N(CCCl)CC(F)F)n1
InChIInChI=1S/C9H14ClF2N3S/c1-2-3-8-13-9(16-14-8)15(5-4-10)6-7(11)12/h7H,2-6H2,1H3
InChIKeyACDFDLVGHSMIBY-UHFFFAOYSA-N
MW269.75 g/mol
LogP2.80
Rot. Bonds7

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

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine (PubChem CID 107489842) has the molecular formula C9H14ClF2N3S and a molecular weight of 269.75 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine
PubChem CID107489842
Molecular FormulaC9H14ClF2N3S
Molecular Weight269.75 g/mol
Exact Mass269.06
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(N(CCCl)CC(F)F)n1
InChIInChI=1S/C9H14ClF2N3S/c1-2-3-8-13-9(16-14-8)15(5-4-10)6-7(11)12/h7H,2-6H2,1H3
InChIKeyACDFDLVGHSMIBY-UHFFFAOYSA-N
XLogP2.80
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 52.80
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-propyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine (CID 107489842) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine is CCCc1nsc(N(CCCl)CC(F)F)n1.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine?
The InChIKey is ACDFDLVGHSMIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClF2N3S/c1-2-3-8-13-9(16-14-8)15(5-4-10)6-7(11)12/h7H,2-6H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-propyl-1,2,4-thiadiazol-5-amine has a molecular weight of 269.75 g/mol, XLogP of 2.80, 7 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-propyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107489842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).