2-ethyl-6-methyl-N-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]aniline

C15H19N3S2 — CID 23462185

IUPAC2-ethyl-6-methyl-N-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESC=CCSc1nnc(CNc2c(C)cccc2CC)s1
InChIInChI=1S/C15H19N3S2/c1-4-9-19-15-18-17-13(20-15)10-16-14-11(3)7-6-8-12(14)5-2/h4,6-8,16H,1,5,9-10H2,2-3H3
InChIKeyYKOVGBYOQVJNHD-UHFFFAOYSA-N
MW305.47 g/mol
LogP4.30
Rot. Bonds7

About 2-ethyl-6-methyl-N-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]aniline

2-ethyl-6-methyl-N-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]aniline (PubChem CID 23462185) has the molecular formula C15H19N3S2 and a molecular weight of 305.47 g/mol. Its IUPAC name is 2-ethyl-6-methyl-N-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-ethyl-6-methyl-N-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]aniline
PubChem CID23462185
Molecular FormulaC15H19N3S2
Molecular Weight305.47 g/mol
Exact Mass305.10
IUPAC Name2-ethyl-6-methyl-N-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESC=CCSc1nnc(CNc2c(C)cccc2CC)s1
InChIInChI=1S/C15H19N3S2/c1-4-9-19-15-18-17-13(20-15)10-16-14-11(3)7-6-8-12(14)5-2/h4,6-8,16H,1,5,9-10H2,2-3H3
InChIKeyYKOVGBYOQVJNHD-UHFFFAOYSA-N
XLogP4.30
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-methyl-N-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The IUPAC name of 2-ethyl-6-methyl-N-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]aniline (CID 23462185) is 2-ethyl-6-methyl-N-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 2-ethyl-6-methyl-N-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The canonical SMILES for 2-ethyl-6-methyl-N-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]aniline is C=CCSc1nnc(CNc2c(C)cccc2CC)s1.
What is the InChIKey of 2-ethyl-6-methyl-N-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The InChIKey is YKOVGBYOQVJNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S2/c1-4-9-19-15-18-17-13(20-15)10-16-14-11(3)7-6-8-12(14)5-2/h4,6-8,16H,1,5,9-10H2,2-3H3.
What are the key properties of 2-ethyl-6-methyl-N-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
2-ethyl-6-methyl-N-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]aniline has a molecular weight of 305.47 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methyl-N-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 23462185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).