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

C13H22ClN3S — CID 65278155

IUPACN-(2-chloroethyl)-N-cyclohexyl-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(N(CCCl)C2CCCCC2)n1
InChIInChI=1S/C13H22ClN3S/c1-2-6-12-15-13(18-16-12)17(10-9-14)11-7-4-3-5-8-11/h11H,2-10H2,1H3
InChIKeyTYRWIMAGIDZPQZ-UHFFFAOYSA-N
MW287.86 g/mol
LogP3.87
Rot. Bonds6

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

N-(2-chloroethyl)-N-cyclohexyl-3-propyl-1,2,4-thiadiazol-5-amine (PubChem CID 65278155) has the molecular formula C13H22ClN3S and a molecular weight of 287.86 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclohexyl-3-propyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclohexyl-3-propyl-1,2,4-thiadiazol-5-amine
PubChem CID65278155
Molecular FormulaC13H22ClN3S
Molecular Weight287.86 g/mol
Exact Mass287.12
IUPAC NameN-(2-chloroethyl)-N-cyclohexyl-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(N(CCCl)C2CCCCC2)n1
InChIInChI=1S/C13H22ClN3S/c1-2-6-12-15-13(18-16-12)17(10-9-14)11-7-4-3-5-8-11/h11H,2-10H2,1H3
InChIKeyTYRWIMAGIDZPQZ-UHFFFAOYSA-N
XLogP3.87
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 53.87
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-cyclohexyl-3-propyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-chloroethyl)-N-cyclohexyl-3-propyl-1,2,4-thiadiazol-5-amine (CID 65278155) is N-(2-chloroethyl)-N-cyclohexyl-3-propyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclohexyl-3-propyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-chloroethyl)-N-cyclohexyl-3-propyl-1,2,4-thiadiazol-5-amine is CCCc1nsc(N(CCCl)C2CCCCC2)n1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclohexyl-3-propyl-1,2,4-thiadiazol-5-amine?
The InChIKey is TYRWIMAGIDZPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3S/c1-2-6-12-15-13(18-16-12)17(10-9-14)11-7-4-3-5-8-11/h11H,2-10H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-cyclohexyl-3-propyl-1,2,4-thiadiazol-5-amine?
N-(2-chloroethyl)-N-cyclohexyl-3-propyl-1,2,4-thiadiazol-5-amine has a molecular weight of 287.86 g/mol, XLogP of 3.87, 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-cyclohexyl-3-propyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65278155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).