1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine

C13H23N3S — CID 107185578

IUPAC1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(C2CCCCC2(C)C)s1
InChIInChI=1S/C13H23N3S/c1-9(14-4)11-15-16-12(17-11)10-7-5-6-8-13(10,2)3/h9-10,14H,5-8H2,1-4H3
InChIKeyKWQNUIYOFHLAOG-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.50
Rot. Bonds3

About 1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine

1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine (PubChem CID 107185578) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
PubChem CID107185578
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(C2CCCCC2(C)C)s1
InChIInChI=1S/C13H23N3S/c1-9(14-4)11-15-16-12(17-11)10-7-5-6-8-13(10,2)3/h9-10,14H,5-8H2,1-4H3
InChIKeyKWQNUIYOFHLAOG-UHFFFAOYSA-N
XLogP3.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 107185641
1-[5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 107185646
N-[[5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 107185554
2-chloro-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole
CID 107183813
3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 107185500
2-[5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 107185607
1-[5-(2,2-dimethylcyclohexyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 107185110
1-[5-(2,2-dimethylcyclopropyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
CID 107003570
2-(2-chloroethyl)-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole
CID 107185456
1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 79206033
3-[5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 107185508
1-[5-(3,3-difluorocyclopentyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 114226762

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The IUPAC name of 1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine (CID 107185578) is 1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine is CNC(C)c1nnc(C2CCCCC2(C)C)s1.
What is the InChIKey of 1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The InChIKey is KWQNUIYOFHLAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-9(14-4)11-15-16-12(17-11)10-7-5-6-8-13(10,2)3/h9-10,14H,5-8H2,1-4H3.
What are the key properties of 1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine has a molecular weight of 253.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 107185578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).