N-(2-chloro-3-methoxypropyl)-3-ethyl-N-methyl-1,2,4-thiadiazol-5-amine

C9H16ClN3OS — CID 65277691

IUPACN-(2-chloro-3-methoxypropyl)-3-ethyl-N-methyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(N(C)CC(Cl)COC)n1
InChIInChI=1S/C9H16ClN3OS/c1-4-8-11-9(15-12-8)13(2)5-7(10)6-14-3/h7H,4-6H2,1-3H3
InChIKeyPSNVOLJWNAKNFJ-UHFFFAOYSA-N
MW249.77 g/mol
LogP1.79
Rot. Bonds6

About N-(2-chloro-3-methoxypropyl)-3-ethyl-N-methyl-1,2,4-thiadiazol-5-amine

N-(2-chloro-3-methoxypropyl)-3-ethyl-N-methyl-1,2,4-thiadiazol-5-amine (PubChem CID 65277691) has the molecular formula C9H16ClN3OS and a molecular weight of 249.77 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-3-ethyl-N-methyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-3-ethyl-N-methyl-1,2,4-thiadiazol-5-amine
PubChem CID65277691
Molecular FormulaC9H16ClN3OS
Molecular Weight249.77 g/mol
Exact Mass249.07
IUPAC NameN-(2-chloro-3-methoxypropyl)-3-ethyl-N-methyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(N(C)CC(Cl)COC)n1
InChIInChI=1S/C9H16ClN3OS/c1-4-8-11-9(15-12-8)13(2)5-7(10)6-14-3/h7H,4-6H2,1-3H3
InChIKeyPSNVOLJWNAKNFJ-UHFFFAOYSA-N
XLogP1.79
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.77
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-3-methoxypropyl)-3-ethyl-N-methyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-3-ethyl-N-methyl-1,2,4-thiadiazol-5-amine (CID 65277691) is N-(2-chloro-3-methoxypropyl)-3-ethyl-N-methyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-3-ethyl-N-methyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-3-ethyl-N-methyl-1,2,4-thiadiazol-5-amine is CCc1nsc(N(C)CC(Cl)COC)n1.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-3-ethyl-N-methyl-1,2,4-thiadiazol-5-amine?
The InChIKey is PSNVOLJWNAKNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3OS/c1-4-8-11-9(15-12-8)13(2)5-7(10)6-14-3/h7H,4-6H2,1-3H3.
What are the key properties of N-(2-chloro-3-methoxypropyl)-3-ethyl-N-methyl-1,2,4-thiadiazol-5-amine?
N-(2-chloro-3-methoxypropyl)-3-ethyl-N-methyl-1,2,4-thiadiazol-5-amine has a molecular weight of 249.77 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)-3-ethyl-N-methyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65277691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).