N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]heptan-3-amine

C12H23N3S — CID 104628519

IUPACN-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]heptan-3-amine
SMILESCCCCC(CC)NC(C)c1nnc(C)s1
InChIInChI=1S/C12H23N3S/c1-5-7-8-11(6-2)13-9(3)12-15-14-10(4)16-12/h9,11,13H,5-8H2,1-4H3
InChIKeyCKUSTDVWBBULAW-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.47
Rot. Bonds7

About N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]heptan-3-amine

N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]heptan-3-amine (PubChem CID 104628519) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]heptan-3-amine.

Molecular Properties

Compound NameN-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]heptan-3-amine
PubChem CID104628519
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC NameN-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]heptan-3-amine
SMILESCCCCC(CC)NC(C)c1nnc(C)s1
InChIInChI=1S/C12H23N3S/c1-5-7-8-11(6-2)13-9(3)12-15-14-10(4)16-12/h9,11,13H,5-8H2,1-4H3
InChIKeyCKUSTDVWBBULAW-UHFFFAOYSA-N
XLogP3.47
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]heptan-3-amine?
The IUPAC name of N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]heptan-3-amine (CID 104628519) is N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]heptan-3-amine.
What is the SMILES notation for N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]heptan-3-amine?
The canonical SMILES for N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]heptan-3-amine is CCCCC(CC)NC(C)c1nnc(C)s1.
What is the InChIKey of N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]heptan-3-amine?
The InChIKey is CKUSTDVWBBULAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-5-7-8-11(6-2)13-9(3)12-15-14-10(4)16-12/h9,11,13H,5-8H2,1-4H3.
What are the key properties of N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]heptan-3-amine?
N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]heptan-3-amine has a molecular weight of 241.40 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]heptan-3-amine is sourced from PubChem (CID 104628519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).