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

C11H16ClN3S — CID 102871748

IUPACN-(2-chloroethyl)-N-cyclobutyl-3-cyclopropyl-1,2,4-thiadiazol-5-amine
SMILESClCCN(c1nc(C2CC2)ns1)C1CCC1
InChIInChI=1S/C11H16ClN3S/c12-6-7-15(9-2-1-3-9)11-13-10(14-16-11)8-4-5-8/h8-9H,1-7H2
InChIKeyDMIMAASZDDBRPI-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.01
Rot. Bonds5

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

N-(2-chloroethyl)-N-cyclobutyl-3-cyclopropyl-1,2,4-thiadiazol-5-amine (PubChem CID 102871748) has the molecular formula C11H16ClN3S and a molecular weight of 257.79 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclobutyl-3-cyclopropyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclobutyl-3-cyclopropyl-1,2,4-thiadiazol-5-amine
PubChem CID102871748
Molecular FormulaC11H16ClN3S
Molecular Weight257.79 g/mol
Exact Mass257.08
IUPAC NameN-(2-chloroethyl)-N-cyclobutyl-3-cyclopropyl-1,2,4-thiadiazol-5-amine
SMILESClCCN(c1nc(C2CC2)ns1)C1CCC1
InChIInChI=1S/C11H16ClN3S/c12-6-7-15(9-2-1-3-9)11-13-10(14-16-11)8-4-5-8/h8-9H,1-7H2
InChIKeyDMIMAASZDDBRPI-UHFFFAOYSA-N
XLogP3.01
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.01
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-cyclobutyl-3-cyclopropyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-chloroethyl)-N-cyclobutyl-3-cyclopropyl-1,2,4-thiadiazol-5-amine (CID 102871748) is N-(2-chloroethyl)-N-cyclobutyl-3-cyclopropyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclobutyl-3-cyclopropyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-chloroethyl)-N-cyclobutyl-3-cyclopropyl-1,2,4-thiadiazol-5-amine is ClCCN(c1nc(C2CC2)ns1)C1CCC1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclobutyl-3-cyclopropyl-1,2,4-thiadiazol-5-amine?
The InChIKey is DMIMAASZDDBRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3S/c12-6-7-15(9-2-1-3-9)11-13-10(14-16-11)8-4-5-8/h8-9H,1-7H2.
What are the key properties of N-(2-chloroethyl)-N-cyclobutyl-3-cyclopropyl-1,2,4-thiadiazol-5-amine?
N-(2-chloroethyl)-N-cyclobutyl-3-cyclopropyl-1,2,4-thiadiazol-5-amine has a molecular weight of 257.79 g/mol, XLogP of 3.01, 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-cyclobutyl-3-cyclopropyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 102871748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).