5-(4-chlorocyclohexyl)-1,3,4-thiadiazol-2-amine

C8H12ClN3S — CID 21447844

IUPAC5-(4-chlorocyclohexyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(C2CCC(Cl)CC2)s1
InChIInChI=1S/C8H12ClN3S/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h5-6H,1-4H2,(H2,10,12)
InChIKeyMWELBRHHUMTOSI-UHFFFAOYSA-N
MW217.72 g/mol
LogP2.39
Rot. Bonds1

About 5-(4-chlorocyclohexyl)-1,3,4-thiadiazol-2-amine

5-(4-chlorocyclohexyl)-1,3,4-thiadiazol-2-amine (PubChem CID 21447844) has the molecular formula C8H12ClN3S and a molecular weight of 217.72 g/mol. Its IUPAC name is 5-(4-chlorocyclohexyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(4-chlorocyclohexyl)-1,3,4-thiadiazol-2-amine
PubChem CID21447844
Molecular FormulaC8H12ClN3S
Molecular Weight217.72 g/mol
Exact Mass217.04
IUPAC Name5-(4-chlorocyclohexyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(C2CCC(Cl)CC2)s1
InChIInChI=1S/C8H12ClN3S/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h5-6H,1-4H2,(H2,10,12)
InChIKeyMWELBRHHUMTOSI-UHFFFAOYSA-N
XLogP2.39
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 52.39
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 5-(4-chlorocyclohexyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(4-chlorocyclohexyl)-1,3,4-thiadiazol-2-amine (CID 21447844) is 5-(4-chlorocyclohexyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(4-chlorocyclohexyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(4-chlorocyclohexyl)-1,3,4-thiadiazol-2-amine is Nc1nnc(C2CCC(Cl)CC2)s1.
What is the InChIKey of 5-(4-chlorocyclohexyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is MWELBRHHUMTOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3S/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h5-6H,1-4H2,(H2,10,12).
What are the key properties of 5-(4-chlorocyclohexyl)-1,3,4-thiadiazol-2-amine?
5-(4-chlorocyclohexyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 217.72 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorocyclohexyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 21447844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).