1-[5-[3-(diethylamino)propylamino]-1,2,4-thiadiazol-3-yl]propan-2-one

C12H22N4OS — CID 4713655

IUPAC1-[5-[3-(diethylamino)propylamino]-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCCN(CC)CCCNc1nc(CC(C)=O)ns1
InChIInChI=1S/C12H22N4OS/c1-4-16(5-2)8-6-7-13-12-14-11(15-18-12)9-10(3)17/h4-9H2,1-3H3,(H,13,14,15)
InChIKeyITKQUPMQCIYGSV-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.81
Rot. Bonds9

About 1-[5-[3-(diethylamino)propylamino]-1,2,4-thiadiazol-3-yl]propan-2-one

1-[5-[3-(diethylamino)propylamino]-1,2,4-thiadiazol-3-yl]propan-2-one (PubChem CID 4713655) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-[5-[3-(diethylamino)propylamino]-1,2,4-thiadiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-[3-(diethylamino)propylamino]-1,2,4-thiadiazol-3-yl]propan-2-one
PubChem CID4713655
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name1-[5-[3-(diethylamino)propylamino]-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCCN(CC)CCCNc1nc(CC(C)=O)ns1
InChIInChI=1S/C12H22N4OS/c1-4-16(5-2)8-6-7-13-12-14-11(15-18-12)9-10(3)17/h4-9H2,1-3H3,(H,13,14,15)
InChIKeyITKQUPMQCIYGSV-UHFFFAOYSA-N
XLogP1.81
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(diethylamino)propylamino]-1,2,4-thiadiazol-3-yl]propan-2-one?
The IUPAC name of 1-[5-[3-(diethylamino)propylamino]-1,2,4-thiadiazol-3-yl]propan-2-one (CID 4713655) is 1-[5-[3-(diethylamino)propylamino]-1,2,4-thiadiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-[3-(diethylamino)propylamino]-1,2,4-thiadiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[5-[3-(diethylamino)propylamino]-1,2,4-thiadiazol-3-yl]propan-2-one is CCN(CC)CCCNc1nc(CC(C)=O)ns1.
What is the InChIKey of 1-[5-[3-(diethylamino)propylamino]-1,2,4-thiadiazol-3-yl]propan-2-one?
The InChIKey is ITKQUPMQCIYGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-4-16(5-2)8-6-7-13-12-14-11(15-18-12)9-10(3)17/h4-9H2,1-3H3,(H,13,14,15).
What are the key properties of 1-[5-[3-(diethylamino)propylamino]-1,2,4-thiadiazol-3-yl]propan-2-one?
1-[5-[3-(diethylamino)propylamino]-1,2,4-thiadiazol-3-yl]propan-2-one has a molecular weight of 270.40 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(diethylamino)propylamino]-1,2,4-thiadiazol-3-yl]propan-2-one is sourced from PubChem (CID 4713655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).