5-heptan-4-yl-N-phenyl-1,3,4-thiadiazol-2-amine

C15H21N3S — CID 171358614

IUPAC5-heptan-4-yl-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESCCCC(CCC)c1nnc(Nc2ccccc2)s1
InChIInChI=1S/C15H21N3S/c1-3-8-12(9-4-2)14-17-18-15(19-14)16-13-10-6-5-7-11-13/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,16,18)
InChIKeyPTHNZJVFYCSGFH-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.97
Rot. Bonds7

About 5-heptan-4-yl-N-phenyl-1,3,4-thiadiazol-2-amine

5-heptan-4-yl-N-phenyl-1,3,4-thiadiazol-2-amine (PubChem CID 171358614) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 5-heptan-4-yl-N-phenyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-heptan-4-yl-N-phenyl-1,3,4-thiadiazol-2-amine
PubChem CID171358614
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name5-heptan-4-yl-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESCCCC(CCC)c1nnc(Nc2ccccc2)s1
InChIInChI=1S/C15H21N3S/c1-3-8-12(9-4-2)14-17-18-15(19-14)16-13-10-6-5-7-11-13/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,16,18)
InChIKeyPTHNZJVFYCSGFH-UHFFFAOYSA-N
XLogP4.97
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-heptan-4-yl-N-phenyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-heptan-4-yl-N-phenyl-1,3,4-thiadiazol-2-amine (CID 171358614) is 5-heptan-4-yl-N-phenyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-heptan-4-yl-N-phenyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-heptan-4-yl-N-phenyl-1,3,4-thiadiazol-2-amine is CCCC(CCC)c1nnc(Nc2ccccc2)s1.
What is the InChIKey of 5-heptan-4-yl-N-phenyl-1,3,4-thiadiazol-2-amine?
The InChIKey is PTHNZJVFYCSGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-3-8-12(9-4-2)14-17-18-15(19-14)16-13-10-6-5-7-11-13/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,16,18).
What are the key properties of 5-heptan-4-yl-N-phenyl-1,3,4-thiadiazol-2-amine?
5-heptan-4-yl-N-phenyl-1,3,4-thiadiazol-2-amine has a molecular weight of 275.42 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptan-4-yl-N-phenyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 171358614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).