3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol

C7H13N3OS — CID 79033406

IUPAC3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol
SMILESCc1nsc(NC(C)CCO)n1
InChIInChI=1S/C7H13N3OS/c1-5(3-4-11)8-7-9-6(2)10-12-7/h5,11H,3-4H2,1-2H3,(H,8,9,10)
InChIKeyYNZHUNNSIZSYKI-UHFFFAOYSA-N
MW187.27 g/mol
LogP1.03
Rot. Bonds4

About 3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol

3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol (PubChem CID 79033406) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol.

Molecular Properties

Compound Name3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol
PubChem CID79033406
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol
SMILESCc1nsc(NC(C)CCO)n1
InChIInChI=1S/C7H13N3OS/c1-5(3-4-11)8-7-9-6(2)10-12-7/h5,11H,3-4H2,1-2H3,(H,8,9,10)
InChIKeyYNZHUNNSIZSYKI-UHFFFAOYSA-N
XLogP1.03
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol?
The IUPAC name of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol (CID 79033406) is 3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol.
What is the SMILES notation for 3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol?
The canonical SMILES for 3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol is Cc1nsc(NC(C)CCO)n1.
What is the InChIKey of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol?
The InChIKey is YNZHUNNSIZSYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-5(3-4-11)8-7-9-6(2)10-12-7/h5,11H,3-4H2,1-2H3,(H,8,9,10).
What are the key properties of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol?
3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol has a molecular weight of 187.27 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol is sourced from PubChem (CID 79033406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).