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

C12H19N3S — CID 107648453

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCC1=CC(C)CC(CNc2nnc(C)s2)C1
InChIInChI=1S/C12H19N3S/c1-8-4-9(2)6-11(5-8)7-13-12-15-14-10(3)16-12/h4,8,11H,5-7H2,1-3H3,(H,13,15)
InChIKeyZRPVRFSNBOKVFZ-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.25
Rot. Bonds3

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

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 107648453) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID107648453
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCC1=CC(C)CC(CNc2nnc(C)s2)C1
InChIInChI=1S/C12H19N3S/c1-8-4-9(2)6-11(5-8)7-13-12-15-14-10(3)16-12/h4,8,11H,5-7H2,1-3H3,(H,13,15)
InChIKeyZRPVRFSNBOKVFZ-UHFFFAOYSA-N
XLogP3.25
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.25
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-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine (CID 107648453) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine is CC1=CC(C)CC(CNc2nnc(C)s2)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is ZRPVRFSNBOKVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-8-4-9(2)6-11(5-8)7-13-12-15-14-10(3)16-12/h4,8,11H,5-7H2,1-3H3,(H,13,15).
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 237.37 g/mol, XLogP of 3.25, 3 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-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107648453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).