2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]pent-4-en-1-ol

C11H19N3OS — CID 136530387

IUPAC2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]pent-4-en-1-ol
SMILESC=CCC(CO)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C11H19N3OS/c1-5-6-8(7-15)12-10-14-13-9(16-10)11(2,3)4/h5,8,15H,1,6-7H2,2-4H3,(H,12,14)
InChIKeyACCMCDUNSUSIQE-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.18
Rot. Bonds5

About 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]pent-4-en-1-ol

2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]pent-4-en-1-ol (PubChem CID 136530387) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]pent-4-en-1-ol.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]pent-4-en-1-ol
PubChem CID136530387
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]pent-4-en-1-ol
SMILESC=CCC(CO)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C11H19N3OS/c1-5-6-8(7-15)12-10-14-13-9(16-10)11(2,3)4/h5,8,15H,1,6-7H2,2-4H3,(H,12,14)
InChIKeyACCMCDUNSUSIQE-UHFFFAOYSA-N
XLogP2.18
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]pent-4-en-1-ol?
The IUPAC name of 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]pent-4-en-1-ol (CID 136530387) is 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]pent-4-en-1-ol.
What is the SMILES notation for 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]pent-4-en-1-ol?
The canonical SMILES for 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]pent-4-en-1-ol is C=CCC(CO)Nc1nnc(C(C)(C)C)s1.
What is the InChIKey of 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]pent-4-en-1-ol?
The InChIKey is ACCMCDUNSUSIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-5-6-8(7-15)12-10-14-13-9(16-10)11(2,3)4/h5,8,15H,1,6-7H2,2-4H3,(H,12,14).
What are the key properties of 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]pent-4-en-1-ol?
2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]pent-4-en-1-ol has a molecular weight of 241.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]pent-4-en-1-ol is sourced from PubChem (CID 136530387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).