2-[4-(4,4-dimethylpentoxy)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-amine

C15H23N3OS — CID 59667546

IUPAC2-[4-(4,4-dimethylpentoxy)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-amine
SMILESCC(C)(C)CCCOc1ccc(C2NN=C(N)S2)cc1
InChIInChI=1S/C15H23N3OS/c1-15(2,3)9-4-10-19-12-7-5-11(6-8-12)13-17-18-14(16)20-13/h5-8,13,17H,4,9-10H2,1-3H3,(H2,16,18)
InChIKeyQHZHXINFEIUJPV-UHFFFAOYSA-N
MW293.44 g/mol
LogP3.46
Rot. Bonds5

About 2-[4-(4,4-dimethylpentoxy)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-amine

2-[4-(4,4-dimethylpentoxy)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-amine (PubChem CID 59667546) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpentoxy)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-amine.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpentoxy)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-amine
PubChem CID59667546
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name2-[4-(4,4-dimethylpentoxy)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-amine
SMILESCC(C)(C)CCCOc1ccc(C2NN=C(N)S2)cc1
InChIInChI=1S/C15H23N3OS/c1-15(2,3)9-4-10-19-12-7-5-11(6-8-12)13-17-18-14(16)20-13/h5-8,13,17H,4,9-10H2,1-3H3,(H2,16,18)
InChIKeyQHZHXINFEIUJPV-UHFFFAOYSA-N
XLogP3.46
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpentoxy)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-amine?
The IUPAC name of 2-[4-(4,4-dimethylpentoxy)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-amine (CID 59667546) is 2-[4-(4,4-dimethylpentoxy)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-amine.
What is the SMILES notation for 2-[4-(4,4-dimethylpentoxy)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-amine?
The canonical SMILES for 2-[4-(4,4-dimethylpentoxy)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-amine is CC(C)(C)CCCOc1ccc(C2NN=C(N)S2)cc1.
What is the InChIKey of 2-[4-(4,4-dimethylpentoxy)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-amine?
The InChIKey is QHZHXINFEIUJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-15(2,3)9-4-10-19-12-7-5-11(6-8-12)13-17-18-14(16)20-13/h5-8,13,17H,4,9-10H2,1-3H3,(H2,16,18).
What are the key properties of 2-[4-(4,4-dimethylpentoxy)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-amine?
2-[4-(4,4-dimethylpentoxy)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-amine has a molecular weight of 293.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpentoxy)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-amine is sourced from PubChem (CID 59667546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).