N-(2,3-dimethylphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C15H16N4S3 — CID 2583797

IUPACN-(2,3-dimethylphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1nc(CSc2nnc(Nc3cccc(C)c3C)s2)cs1
InChIInChI=1S/C15H16N4S3/c1-9-5-4-6-13(10(9)2)17-14-18-19-15(22-14)21-8-12-7-20-11(3)16-12/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyMPIQJGXYKYPHNX-UHFFFAOYSA-N
MW348.52 g/mol
LogP4.96
Rot. Bonds5

About N-(2,3-dimethylphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(2,3-dimethylphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 2583797) has the molecular formula C15H16N4S3 and a molecular weight of 348.52 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID2583797
Molecular FormulaC15H16N4S3
Molecular Weight348.52 g/mol
Exact Mass348.05
IUPAC NameN-(2,3-dimethylphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1nc(CSc2nnc(Nc3cccc(C)c3C)s2)cs1
InChIInChI=1S/C15H16N4S3/c1-9-5-4-6-13(10(9)2)17-14-18-19-15(22-14)21-8-12-7-20-11(3)16-12/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyMPIQJGXYKYPHNX-UHFFFAOYSA-N
XLogP4.96
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2,3-dimethylphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 2583797) is N-(2,3-dimethylphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2,3-dimethylphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2,3-dimethylphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is Cc1nc(CSc2nnc(Nc3cccc(C)c3C)s2)cs1.
What is the InChIKey of N-(2,3-dimethylphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is MPIQJGXYKYPHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S3/c1-9-5-4-6-13(10(9)2)17-14-18-19-15(22-14)21-8-12-7-20-11(3)16-12/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of N-(2,3-dimethylphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(2,3-dimethylphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 348.52 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2583797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).