3-tert-butyl-N-[(3-chlorocyclobutyl)methyl]-1,2,4-thiadiazol-5-amine

C11H18ClN3S — CID 66006089

IUPAC3-tert-butyl-N-[(3-chlorocyclobutyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCC2CC(Cl)C2)n1
InChIInChI=1S/C11H18ClN3S/c1-11(2,3)9-14-10(16-15-9)13-6-7-4-8(12)5-7/h7-8H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyMMTCXGTZNYBJGJ-UHFFFAOYSA-N
MW259.81 g/mol
LogP3.26
Rot. Bonds3

About 3-tert-butyl-N-[(3-chlorocyclobutyl)methyl]-1,2,4-thiadiazol-5-amine

3-tert-butyl-N-[(3-chlorocyclobutyl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 66006089) has the molecular formula C11H18ClN3S and a molecular weight of 259.81 g/mol. Its IUPAC name is 3-tert-butyl-N-[(3-chlorocyclobutyl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[(3-chlorocyclobutyl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID66006089
Molecular FormulaC11H18ClN3S
Molecular Weight259.81 g/mol
Exact Mass259.09
IUPAC Name3-tert-butyl-N-[(3-chlorocyclobutyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCC2CC(Cl)C2)n1
InChIInChI=1S/C11H18ClN3S/c1-11(2,3)9-14-10(16-15-9)13-6-7-4-8(12)5-7/h7-8H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyMMTCXGTZNYBJGJ-UHFFFAOYSA-N
XLogP3.26
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.81
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 133494380
N-[(2-aminocyclohexyl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
CID 65278010
3-tert-butyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 97052697
N'-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-methylethane-1,2-diamine
CID 65276265
4-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-N-methylcyclohexane-1,4-diamine
CID 79111015
3-tert-butyl-N-[4-[(dimethylamino)methyl]cyclohexyl]-1,2,4-thiadiazol-5-amine
CID 133495070
3-ethyl-N-[(3-methylcyclobutyl)methyl]-1,2,4-thiadiazol-5-amine
CID 164660260
N-[2-(4-aminocyclohexyl)oxyethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
CID 65276168
N-(oxan-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304954
4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]cyclohexan-1-ol
CID 65272477
3-tert-butyl-N-[(4-ethylmorpholin-2-yl)methyl]-1,2,4-thiadiazol-5-amine
CID 114400497
N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyclopropylsulfonylacetamide
CID 167914072

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(3-chlorocyclobutyl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[(3-chlorocyclobutyl)methyl]-1,2,4-thiadiazol-5-amine (CID 66006089) is 3-tert-butyl-N-[(3-chlorocyclobutyl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[(3-chlorocyclobutyl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[(3-chlorocyclobutyl)methyl]-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(NCC2CC(Cl)C2)n1.
What is the InChIKey of 3-tert-butyl-N-[(3-chlorocyclobutyl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is MMTCXGTZNYBJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3S/c1-11(2,3)9-14-10(16-15-9)13-6-7-4-8(12)5-7/h7-8H,4-6H2,1-3H3,(H,13,14,15).
What are the key properties of 3-tert-butyl-N-[(3-chlorocyclobutyl)methyl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-[(3-chlorocyclobutyl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 259.81 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(3-chlorocyclobutyl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 66006089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).