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

C15H27N3S — CID 107185500

IUPAC3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1nnc(C2CCCCC2(C)C)s1
InChIInChI=1S/C15H27N3S/c1-4-16-11-7-9-13-17-18-14(19-13)12-8-5-6-10-15(12,2)3/h12,16H,4-11H2,1-3H3
InChIKeyPFAPJEJVQTWGIW-UHFFFAOYSA-N
MW281.47 g/mol
LogP3.76
Rot. Bonds6

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

3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine (PubChem CID 107185500) has the molecular formula C15H27N3S and a molecular weight of 281.47 g/mol. Its IUPAC name is 3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
PubChem CID107185500
Molecular FormulaC15H27N3S
Molecular Weight281.47 g/mol
Exact Mass281.19
IUPAC Name3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1nnc(C2CCCCC2(C)C)s1
InChIInChI=1S/C15H27N3S/c1-4-16-11-7-9-13-17-18-14(19-13)12-8-5-6-10-15(12,2)3/h12,16H,4-11H2,1-3H3
InChIKeyPFAPJEJVQTWGIW-UHFFFAOYSA-N
XLogP3.76
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 107185607
3-[5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 107185508
2-(2-chloroethyl)-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole
CID 107185456
3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 114459300
N-[[5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 107185554
1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 107185641
1-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 107185578
3-[5-(dicyclopropylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 112745188
N-[2-[5-(2,2-dimethylcyclopropyl)-1,3,4-thiadiazol-2-yl]ethyl]-2-methylpropan-2-amine
CID 107003568
N-methyl-3-[5-(3-tricyclo[3.2.1.02,4]octanyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 114097253
2-chloro-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole
CID 107183813
1-[5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 107185646

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
The IUPAC name of 3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine (CID 107185500) is 3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine is CCNCCCc1nnc(C2CCCCC2(C)C)s1.
What is the InChIKey of 3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
The InChIKey is PFAPJEJVQTWGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S/c1-4-16-11-7-9-13-17-18-14(19-13)12-8-5-6-10-15(12,2)3/h12,16H,4-11H2,1-3H3.
What are the key properties of 3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine has a molecular weight of 281.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 107185500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).