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

C9H17N3S — CID 154244558

IUPAC5-butan-2-yl-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(C(C)CC)s1
InChIInChI=1S/C9H17N3S/c1-4-6-10-9-12-11-8(13-9)7(3)5-2/h7H,4-6H2,1-3H3,(H,10,12)
InChIKeyJPNKMQHADPFMCJ-UHFFFAOYSA-N
MW199.32 g/mol
LogP2.87
Rot. Bonds5

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

5-butan-2-yl-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 154244558) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 5-butan-2-yl-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-butan-2-yl-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID154244558
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name5-butan-2-yl-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(C(C)CC)s1
InChIInChI=1S/C9H17N3S/c1-4-6-10-9-12-11-8(13-9)7(3)5-2/h7H,4-6H2,1-3H3,(H,10,12)
InChIKeyJPNKMQHADPFMCJ-UHFFFAOYSA-N
XLogP2.87
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.87
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-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-butan-2-yl-N-propyl-1,3,4-thiadiazol-2-amine (CID 154244558) is 5-butan-2-yl-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-butan-2-yl-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-butan-2-yl-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(C(C)CC)s1.
What is the InChIKey of 5-butan-2-yl-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is JPNKMQHADPFMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-4-6-10-9-12-11-8(13-9)7(3)5-2/h7H,4-6H2,1-3H3,(H,10,12).
What are the key properties of 5-butan-2-yl-N-propyl-1,3,4-thiadiazol-2-amine?
5-butan-2-yl-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 199.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 154244558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).