2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]but-3-en-1-ol

C10H17N3OS — CID 167916897

IUPAC2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]but-3-en-1-ol
SMILESC=CC(CO)Nc1nnc(CC(C)C)s1
InChIInChI=1S/C10H17N3OS/c1-4-8(6-14)11-10-13-12-9(15-10)5-7(2)3/h4,7-8,14H,1,5-6H2,2-3H3,(H,11,13)
InChIKeyWXCBGYXRLBVLBO-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.70
Rot. Bonds6

About 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]but-3-en-1-ol

2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]but-3-en-1-ol (PubChem CID 167916897) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]but-3-en-1-ol.

Molecular Properties

Compound Name2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]but-3-en-1-ol
PubChem CID167916897
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]but-3-en-1-ol
SMILESC=CC(CO)Nc1nnc(CC(C)C)s1
InChIInChI=1S/C10H17N3OS/c1-4-8(6-14)11-10-13-12-9(15-10)5-7(2)3/h4,7-8,14H,1,5-6H2,2-3H3,(H,11,13)
InChIKeyWXCBGYXRLBVLBO-UHFFFAOYSA-N
XLogP1.70
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-Methyl-1,3,4-thiadiazol-2-yl)amino]but-3-en-1-ol
CID 130619167
2-[(5-Propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-1-ol
CID 130635380
2-[(5-Tert-butyl-1,3,4-thiadiazol-2-yl)amino]pent-4-en-1-ol
CID 136530387

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]but-3-en-1-ol?
The IUPAC name of 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]but-3-en-1-ol (CID 167916897) is 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]but-3-en-1-ol.
What is the SMILES notation for 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]but-3-en-1-ol?
The canonical SMILES for 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]but-3-en-1-ol is C=CC(CO)Nc1nnc(CC(C)C)s1.
What is the InChIKey of 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]but-3-en-1-ol?
The InChIKey is WXCBGYXRLBVLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-4-8(6-14)11-10-13-12-9(15-10)5-7(2)3/h4,7-8,14H,1,5-6H2,2-3H3,(H,11,13).
What are the key properties of 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]but-3-en-1-ol?
2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]but-3-en-1-ol has a molecular weight of 227.33 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]but-3-en-1-ol is sourced from PubChem (CID 167916897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).