(5-butan-2-yl-1,3,4-thiadiazol-2-yl)methanamine

C7H13N3S — CID 64989252

IUPAC(5-butan-2-yl-1,3,4-thiadiazol-2-yl)methanamine
SMILESCCC(C)c1nnc(CN)s1
InChIInChI=1S/C7H13N3S/c1-3-5(2)7-10-9-6(4-8)11-7/h5H,3-4,8H2,1-2H3
InChIKeyJCPQZCXZYKVSDT-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.51
Rot. Bonds3

About (5-butan-2-yl-1,3,4-thiadiazol-2-yl)methanamine

(5-butan-2-yl-1,3,4-thiadiazol-2-yl)methanamine (PubChem CID 64989252) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is (5-butan-2-yl-1,3,4-thiadiazol-2-yl)methanamine.

Molecular Properties

Compound Name(5-butan-2-yl-1,3,4-thiadiazol-2-yl)methanamine
PubChem CID64989252
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name(5-butan-2-yl-1,3,4-thiadiazol-2-yl)methanamine
SMILESCCC(C)c1nnc(CN)s1
InChIInChI=1S/C7H13N3S/c1-3-5(2)7-10-9-6(4-8)11-7/h5H,3-4,8H2,1-2H3
InChIKeyJCPQZCXZYKVSDT-UHFFFAOYSA-N
XLogP1.51
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-butan-2-yl-1,3,4-thiadiazol-2-yl)methanamine?
The IUPAC name of (5-butan-2-yl-1,3,4-thiadiazol-2-yl)methanamine (CID 64989252) is (5-butan-2-yl-1,3,4-thiadiazol-2-yl)methanamine.
What is the SMILES notation for (5-butan-2-yl-1,3,4-thiadiazol-2-yl)methanamine?
The canonical SMILES for (5-butan-2-yl-1,3,4-thiadiazol-2-yl)methanamine is CCC(C)c1nnc(CN)s1.
What is the InChIKey of (5-butan-2-yl-1,3,4-thiadiazol-2-yl)methanamine?
The InChIKey is JCPQZCXZYKVSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-3-5(2)7-10-9-6(4-8)11-7/h5H,3-4,8H2,1-2H3.
What are the key properties of (5-butan-2-yl-1,3,4-thiadiazol-2-yl)methanamine?
(5-butan-2-yl-1,3,4-thiadiazol-2-yl)methanamine has a molecular weight of 171.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butan-2-yl-1,3,4-thiadiazol-2-yl)methanamine is sourced from PubChem (CID 64989252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).