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

C13H24N4S — CID 104691834

IUPACN-ethyl-5-[(2-ethylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(CN2CCCCCC2CC)s1
InChIInChI=1S/C13H24N4S/c1-3-11-8-6-5-7-9-17(11)10-12-15-16-13(18-12)14-4-2/h11H,3-10H2,1-2H3,(H,14,16)
InChIKeyIXXMQMVSYXICEI-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.12
Rot. Bonds5

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

N-ethyl-5-[(2-ethylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 104691834) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is N-ethyl-5-[(2-ethylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-ethyl-5-[(2-ethylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID104691834
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC NameN-ethyl-5-[(2-ethylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(CN2CCCCCC2CC)s1
InChIInChI=1S/C13H24N4S/c1-3-11-8-6-5-7-9-17(11)10-12-15-16-13(18-12)14-4-2/h11H,3-10H2,1-2H3,(H,14,16)
InChIKeyIXXMQMVSYXICEI-UHFFFAOYSA-N
XLogP3.12
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[(2-ethylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-ethyl-5-[(2-ethylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 104691834) is N-ethyl-5-[(2-ethylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-ethyl-5-[(2-ethylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-ethyl-5-[(2-ethylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine is CCNc1nnc(CN2CCCCCC2CC)s1.
What is the InChIKey of N-ethyl-5-[(2-ethylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is IXXMQMVSYXICEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-3-11-8-6-5-7-9-17(11)10-12-15-16-13(18-12)14-4-2/h11H,3-10H2,1-2H3,(H,14,16).
What are the key properties of N-ethyl-5-[(2-ethylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
N-ethyl-5-[(2-ethylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 268.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[(2-ethylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 104691834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).