N-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine

C13H16ClN3S — CID 65277040

IUPACN-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H16ClN3S/c1-2-3-12-16-13(18-17-12)15-9-8-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,15,16,17)
InChIKeyVZZOPUFUAJGDCT-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.80
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine

N-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine (PubChem CID 65277040) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine
PubChem CID65277040
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H16ClN3S/c1-2-3-12-16-13(18-17-12)15-9-8-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,15,16,17)
InChIKeyVZZOPUFUAJGDCT-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine (CID 65277040) is N-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine is CCCc1nsc(NCCc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine?
The InChIKey is VZZOPUFUAJGDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-2-3-12-16-13(18-17-12)15-9-8-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,15,16,17).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine?
N-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine has a molecular weight of 281.81 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65277040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).