5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine

C6H10BrN3S — CID 64623041

IUPAC5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCCC(C)Nc1nnc(Br)s1
InChIInChI=1S/C6H10BrN3S/c1-3-4(2)8-6-10-9-5(7)11-6/h4H,3H2,1-2H3,(H,8,10)
InChIKeyDTXNIYHYHBSSMY-UHFFFAOYSA-N
MW236.14 g/mol
LogP2.51
Rot. Bonds3

About 5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine

5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine (PubChem CID 64623041) has the molecular formula C6H10BrN3S and a molecular weight of 236.14 g/mol. Its IUPAC name is 5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine
PubChem CID64623041
Molecular FormulaC6H10BrN3S
Molecular Weight236.14 g/mol
Exact Mass234.98
IUPAC Name5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCCC(C)Nc1nnc(Br)s1
InChIInChI=1S/C6H10BrN3S/c1-3-4(2)8-6-10-9-5(7)11-6/h4H,3H2,1-2H3,(H,8,10)
InChIKeyDTXNIYHYHBSSMY-UHFFFAOYSA-N
XLogP2.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine (CID 64623041) is 5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine is CCC(C)Nc1nnc(Br)s1.
What is the InChIKey of 5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine?
The InChIKey is DTXNIYHYHBSSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrN3S/c1-3-4(2)8-6-10-9-5(7)11-6/h4H,3H2,1-2H3,(H,8,10).
What are the key properties of 5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine?
5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine has a molecular weight of 236.14 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 64623041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).