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

C13H14ClN3S — CID 65276986

IUPACN-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
SMILESClc1ccc(CCNc2nc(C3CC3)ns2)cc1
InChIInChI=1S/C13H14ClN3S/c14-11-5-1-9(2-6-11)7-8-15-13-16-12(17-18-13)10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,15,16,17)
InChIKeyDJBVCRDLQCEGDA-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.72
Rot. Bonds5

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

N-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine (PubChem CID 65276986) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
PubChem CID65276986
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
SMILESClc1ccc(CCNc2nc(C3CC3)ns2)cc1
InChIInChI=1S/C13H14ClN3S/c14-11-5-1-9(2-6-11)7-8-15-13-16-12(17-18-13)10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,15,16,17)
InChIKeyDJBVCRDLQCEGDA-UHFFFAOYSA-N
XLogP3.72
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.72
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-cyclopropyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine (CID 65276986) is N-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine is Clc1ccc(CCNc2nc(C3CC3)ns2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine?
The InChIKey is DJBVCRDLQCEGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c14-11-5-1-9(2-6-11)7-8-15-13-16-12(17-18-13)10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,15,16,17).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine?
N-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine has a molecular weight of 279.80 g/mol, XLogP of 3.72, 5 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-cyclopropyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65276986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).