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

C7H13N3OS — CID 65267975

IUPAC2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol
SMILESCCC(CO)Nc1nc(C)ns1
InChIInChI=1S/C7H13N3OS/c1-3-6(4-11)9-7-8-5(2)10-12-7/h6,11H,3-4H2,1-2H3,(H,8,9,10)
InChIKeyVEEJVBLVHWJNRL-UHFFFAOYSA-N
MW187.27 g/mol
LogP1.03
Rot. Bonds4

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

2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol (PubChem CID 65267975) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol.

Molecular Properties

Compound Name2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol
PubChem CID65267975
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol
SMILESCCC(CO)Nc1nc(C)ns1
InChIInChI=1S/C7H13N3OS/c1-3-6(4-11)9-7-8-5(2)10-12-7/h6,11H,3-4H2,1-2H3,(H,8,9,10)
InChIKeyVEEJVBLVHWJNRL-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 2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol?
The IUPAC name of 2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol (CID 65267975) is 2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol.
What is the SMILES notation for 2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol?
The canonical SMILES for 2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol is CCC(CO)Nc1nc(C)ns1.
What is the InChIKey of 2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol?
The InChIKey is VEEJVBLVHWJNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-3-6(4-11)9-7-8-5(2)10-12-7/h6,11H,3-4H2,1-2H3,(H,8,9,10).
What are the key properties of 2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol?
2-[(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 2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol is sourced from PubChem (CID 65267975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).