N-(4,4-dimethylcyclohexyl)-5-ethyl-1,3,4-thiadiazol-2-amine

C12H21N3S — CID 107648100

IUPACN-(4,4-dimethylcyclohexyl)-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NC2CCC(C)(C)CC2)s1
InChIInChI=1S/C12H21N3S/c1-4-10-14-15-11(16-10)13-9-5-7-12(2,3)8-6-9/h9H,4-8H2,1-3H3,(H,13,15)
InChIKeyBYJYERLRDDZEIJ-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.48
Rot. Bonds3

About N-(4,4-dimethylcyclohexyl)-5-ethyl-1,3,4-thiadiazol-2-amine

N-(4,4-dimethylcyclohexyl)-5-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 107648100) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is N-(4,4-dimethylcyclohexyl)-5-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4,4-dimethylcyclohexyl)-5-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID107648100
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC NameN-(4,4-dimethylcyclohexyl)-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NC2CCC(C)(C)CC2)s1
InChIInChI=1S/C12H21N3S/c1-4-10-14-15-11(16-10)13-9-5-7-12(2,3)8-6-9/h9H,4-8H2,1-3H3,(H,13,15)
InChIKeyBYJYERLRDDZEIJ-UHFFFAOYSA-N
XLogP3.48
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylcyclohexyl)-5-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4,4-dimethylcyclohexyl)-5-ethyl-1,3,4-thiadiazol-2-amine (CID 107648100) is N-(4,4-dimethylcyclohexyl)-5-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4,4-dimethylcyclohexyl)-5-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4,4-dimethylcyclohexyl)-5-ethyl-1,3,4-thiadiazol-2-amine is CCc1nnc(NC2CCC(C)(C)CC2)s1.
What is the InChIKey of N-(4,4-dimethylcyclohexyl)-5-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is BYJYERLRDDZEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-4-10-14-15-11(16-10)13-9-5-7-12(2,3)8-6-9/h9H,4-8H2,1-3H3,(H,13,15).
What are the key properties of N-(4,4-dimethylcyclohexyl)-5-ethyl-1,3,4-thiadiazol-2-amine?
N-(4,4-dimethylcyclohexyl)-5-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 239.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylcyclohexyl)-5-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107648100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).