5-[[benzyl(propan-2-yl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine

C16H24N4S — CID 80611385

IUPAC5-[[benzyl(propan-2-yl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(CN(Cc2ccccc2)C(C)C)s1
InChIInChI=1S/C16H24N4S/c1-4-10-17-16-19-18-15(21-16)12-20(13(2)3)11-14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3,(H,17,19)
InChIKeyGKRPUEDOUPQCOA-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.77
Rot. Bonds8

About 5-[[benzyl(propan-2-yl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine

5-[[benzyl(propan-2-yl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 80611385) has the molecular formula C16H24N4S and a molecular weight of 304.46 g/mol. Its IUPAC name is 5-[[benzyl(propan-2-yl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[benzyl(propan-2-yl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID80611385
Molecular FormulaC16H24N4S
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC Name5-[[benzyl(propan-2-yl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(CN(Cc2ccccc2)C(C)C)s1
InChIInChI=1S/C16H24N4S/c1-4-10-17-16-19-18-15(21-16)12-20(13(2)3)11-14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3,(H,17,19)
InChIKeyGKRPUEDOUPQCOA-UHFFFAOYSA-N
XLogP3.77
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(propan-2-yl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[benzyl(propan-2-yl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine (CID 80611385) is 5-[[benzyl(propan-2-yl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[benzyl(propan-2-yl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[benzyl(propan-2-yl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(CN(Cc2ccccc2)C(C)C)s1.
What is the InChIKey of 5-[[benzyl(propan-2-yl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is GKRPUEDOUPQCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S/c1-4-10-17-16-19-18-15(21-16)12-20(13(2)3)11-14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3,(H,17,19).
What are the key properties of 5-[[benzyl(propan-2-yl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
5-[[benzyl(propan-2-yl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 304.46 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl(propan-2-yl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80611385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).