N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine

C13H17N3S2 — CID 64648111

IUPACN-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
SMILESCNC(CSc1nnc(C)s1)c1ccc(C)cc1
InChIInChI=1S/C13H17N3S2/c1-9-4-6-11(7-5-9)12(14-3)8-17-13-16-15-10(2)18-13/h4-7,12,14H,8H2,1-3H3
InChIKeyUHYWASPYDODCSC-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.21
Rot. Bonds5

About N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine

N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine (PubChem CID 64648111) has the molecular formula C13H17N3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
PubChem CID64648111
Molecular FormulaC13H17N3S2
Molecular Weight279.43 g/mol
Exact Mass279.09
IUPAC NameN-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
SMILESCNC(CSc1nnc(C)s1)c1ccc(C)cc1
InChIInChI=1S/C13H17N3S2/c1-9-4-6-11(7-5-9)12(14-3)8-17-13-16-15-10(2)18-13/h4-7,12,14H,8H2,1-3H3
InChIKeyUHYWASPYDODCSC-UHFFFAOYSA-N
XLogP3.21
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
The IUPAC name of N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine (CID 64648111) is N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine.
What is the SMILES notation for N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
The canonical SMILES for N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine is CNC(CSc1nnc(C)s1)c1ccc(C)cc1.
What is the InChIKey of N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
The InChIKey is UHYWASPYDODCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S2/c1-9-4-6-11(7-5-9)12(14-3)8-17-13-16-15-10(2)18-13/h4-7,12,14H,8H2,1-3H3.
What are the key properties of N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine has a molecular weight of 279.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine is sourced from PubChem (CID 64648111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).