3-tert-butyl-N-(2-chloro-4-methylpentyl)-1,2,4-thiadiazol-5-amine

C12H22ClN3S — CID 107156296

IUPAC3-tert-butyl-N-(2-chloro-4-methylpentyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CC(Cl)CNc1nc(C(C)(C)C)ns1
InChIInChI=1S/C12H22ClN3S/c1-8(2)6-9(13)7-14-11-15-10(16-17-11)12(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,15,16)
InChIKeyFXZPRMPNXVIFKI-UHFFFAOYSA-N
MW275.85 g/mol
LogP3.90
Rot. Bonds5

About 3-tert-butyl-N-(2-chloro-4-methylpentyl)-1,2,4-thiadiazol-5-amine

3-tert-butyl-N-(2-chloro-4-methylpentyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107156296) has the molecular formula C12H22ClN3S and a molecular weight of 275.85 g/mol. Its IUPAC name is 3-tert-butyl-N-(2-chloro-4-methylpentyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-(2-chloro-4-methylpentyl)-1,2,4-thiadiazol-5-amine
PubChem CID107156296
Molecular FormulaC12H22ClN3S
Molecular Weight275.85 g/mol
Exact Mass275.12
IUPAC Name3-tert-butyl-N-(2-chloro-4-methylpentyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CC(Cl)CNc1nc(C(C)(C)C)ns1
InChIInChI=1S/C12H22ClN3S/c1-8(2)6-9(13)7-14-11-15-10(16-17-11)12(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,15,16)
InChIKeyFXZPRMPNXVIFKI-UHFFFAOYSA-N
XLogP3.90
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.85
LogP ≤ 53.90
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 3-tert-butyl-N-(2-chloro-4-methylpentyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-(2-chloro-4-methylpentyl)-1,2,4-thiadiazol-5-amine (CID 107156296) is 3-tert-butyl-N-(2-chloro-4-methylpentyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-(2-chloro-4-methylpentyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-(2-chloro-4-methylpentyl)-1,2,4-thiadiazol-5-amine is CC(C)CC(Cl)CNc1nc(C(C)(C)C)ns1.
What is the InChIKey of 3-tert-butyl-N-(2-chloro-4-methylpentyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is FXZPRMPNXVIFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3S/c1-8(2)6-9(13)7-14-11-15-10(16-17-11)12(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,15,16).
What are the key properties of 3-tert-butyl-N-(2-chloro-4-methylpentyl)-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-(2-chloro-4-methylpentyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 275.85 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(2-chloro-4-methylpentyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107156296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).