N-(2-chloro-1-phenylethyl)-3-propyl-1,2,4-thiadiazol-5-amine

C13H16ClN3S — CID 65277700

IUPACN-(2-chloro-1-phenylethyl)-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(NC(CCl)c2ccccc2)n1
InChIInChI=1S/C13H16ClN3S/c1-2-6-12-16-13(18-17-12)15-11(9-14)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,15,16,17)
InChIKeyZBMRCKQICOUIPL-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.88
Rot. Bonds6

About N-(2-chloro-1-phenylethyl)-3-propyl-1,2,4-thiadiazol-5-amine

N-(2-chloro-1-phenylethyl)-3-propyl-1,2,4-thiadiazol-5-amine (PubChem CID 65277700) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is N-(2-chloro-1-phenylethyl)-3-propyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-chloro-1-phenylethyl)-3-propyl-1,2,4-thiadiazol-5-amine
PubChem CID65277700
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC NameN-(2-chloro-1-phenylethyl)-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(NC(CCl)c2ccccc2)n1
InChIInChI=1S/C13H16ClN3S/c1-2-6-12-16-13(18-17-12)15-11(9-14)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,15,16,17)
InChIKeyZBMRCKQICOUIPL-UHFFFAOYSA-N
XLogP3.88
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.88
H-Bond Donors ≤ 51
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-chloro-1-phenylethyl)-3-propyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-chloro-1-phenylethyl)-3-propyl-1,2,4-thiadiazol-5-amine (CID 65277700) is N-(2-chloro-1-phenylethyl)-3-propyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-chloro-1-phenylethyl)-3-propyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-chloro-1-phenylethyl)-3-propyl-1,2,4-thiadiazol-5-amine is CCCc1nsc(NC(CCl)c2ccccc2)n1.
What is the InChIKey of N-(2-chloro-1-phenylethyl)-3-propyl-1,2,4-thiadiazol-5-amine?
The InChIKey is ZBMRCKQICOUIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-2-6-12-16-13(18-17-12)15-11(9-14)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,15,16,17).
What are the key properties of N-(2-chloro-1-phenylethyl)-3-propyl-1,2,4-thiadiazol-5-amine?
N-(2-chloro-1-phenylethyl)-3-propyl-1,2,4-thiadiazol-5-amine has a molecular weight of 281.81 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-1-phenylethyl)-3-propyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65277700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).