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

C15H25N3S — CID 106261065

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCC1=CC(C)CC(CNc2nnc(CC(C)C)s2)C1
InChIInChI=1S/C15H25N3S/c1-10(2)5-14-17-18-15(19-14)16-9-13-7-11(3)6-12(4)8-13/h6,10-11,13H,5,7-9H2,1-4H3,(H,16,18)
InChIKeyRCZAZIFOUSNDKR-UHFFFAOYSA-N
MW279.45 g/mol
LogP4.14
Rot. Bonds5

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

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 106261065) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
PubChem CID106261065
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCC1=CC(C)CC(CNc2nnc(CC(C)C)s2)C1
InChIInChI=1S/C15H25N3S/c1-10(2)5-14-17-18-15(19-14)16-9-13-7-11(3)6-12(4)8-13/h6,10-11,13H,5,7-9H2,1-4H3,(H,16,18)
InChIKeyRCZAZIFOUSNDKR-UHFFFAOYSA-N
XLogP4.14
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.14
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-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (CID 106261065) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is CC1=CC(C)CC(CNc2nnc(CC(C)C)s2)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is RCZAZIFOUSNDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-10(2)5-14-17-18-15(19-14)16-9-13-7-11(3)6-12(4)8-13/h6,10-11,13H,5,7-9H2,1-4H3,(H,16,18).
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 279.45 g/mol, XLogP of 4.14, 5 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-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 106261065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).