N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine

C13H21N3S — CID 107648127

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NCC2CC(C)=CC(C)C2)s1
InChIInChI=1S/C13H21N3S/c1-4-12-15-16-13(17-12)14-8-11-6-9(2)5-10(3)7-11/h5,9,11H,4,6-8H2,1-3H3,(H,14,16)
InChIKeyOIKKLVYAIGZJNC-UHFFFAOYSA-N
MW251.40 g/mol
LogP3.50
Rot. Bonds4

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 107648127) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID107648127
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NCC2CC(C)=CC(C)C2)s1
InChIInChI=1S/C13H21N3S/c1-4-12-15-16-13(17-12)14-8-11-6-9(2)5-10(3)7-11/h5,9,11H,4,6-8H2,1-3H3,(H,14,16)
InChIKeyOIKKLVYAIGZJNC-UHFFFAOYSA-N
XLogP3.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine (CID 107648127) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine is CCc1nnc(NCC2CC(C)=CC(C)C2)s1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is OIKKLVYAIGZJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-4-12-15-16-13(17-12)14-8-11-6-9(2)5-10(3)7-11/h5,9,11H,4,6-8H2,1-3H3,(H,14,16).
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 251.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107648127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).