N-ethyl-1-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]ethanamine

C13H17N3S2 — CID 79206261

IUPACN-ethyl-1-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCCNC(C)c1nnc(CSc2ccccc2)s1
InChIInChI=1S/C13H17N3S2/c1-3-14-10(2)13-16-15-12(18-13)9-17-11-7-5-4-6-8-11/h4-8,10,14H,3,9H2,1-2H3
InChIKeyOTHHJUHISRHDOZ-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.50
Rot. Bonds6

About N-ethyl-1-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]ethanamine

N-ethyl-1-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]ethanamine (PubChem CID 79206261) has the molecular formula C13H17N3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is N-ethyl-1-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]ethanamine
PubChem CID79206261
Molecular FormulaC13H17N3S2
Molecular Weight279.43 g/mol
Exact Mass279.09
IUPAC NameN-ethyl-1-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCCNC(C)c1nnc(CSc2ccccc2)s1
InChIInChI=1S/C13H17N3S2/c1-3-14-10(2)13-16-15-12(18-13)9-17-11-7-5-4-6-8-11/h4-8,10,14H,3,9H2,1-2H3
InChIKeyOTHHJUHISRHDOZ-UHFFFAOYSA-N
XLogP3.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The IUPAC name of N-ethyl-1-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]ethanamine (CID 79206261) is N-ethyl-1-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]ethanamine.
What is the SMILES notation for N-ethyl-1-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The canonical SMILES for N-ethyl-1-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]ethanamine is CCNC(C)c1nnc(CSc2ccccc2)s1.
What is the InChIKey of N-ethyl-1-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The InChIKey is OTHHJUHISRHDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S2/c1-3-14-10(2)13-16-15-12(18-13)9-17-11-7-5-4-6-8-11/h4-8,10,14H,3,9H2,1-2H3.
What are the key properties of N-ethyl-1-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]ethanamine?
N-ethyl-1-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]ethanamine has a molecular weight of 279.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]ethanamine is sourced from PubChem (CID 79206261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).