N-(2,3-dimethylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine

C16H21N3OS2 — CID 15945197

IUPACN-(2,3-dimethylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1C
InChIInChI=1S/C16H21N3OS2/c1-11-6-5-8-14(12(11)2)17-15-18-19-16(22-15)21-10-13-7-3-4-9-20-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,17,18)
InChIKeyLWHZXHXWPGGLJN-UHFFFAOYSA-N
MW335.50 g/mol
LogP4.56
Rot. Bonds5

About N-(2,3-dimethylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine

N-(2,3-dimethylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 15945197) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID15945197
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC NameN-(2,3-dimethylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1C
InChIInChI=1S/C16H21N3OS2/c1-11-6-5-8-14(12(11)2)17-15-18-19-16(22-15)21-10-13-7-3-4-9-20-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,17,18)
InChIKeyLWHZXHXWPGGLJN-UHFFFAOYSA-N
XLogP4.56
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2,3-dimethylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 15945197) is N-(2,3-dimethylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2,3-dimethylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2,3-dimethylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is Cc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is LWHZXHXWPGGLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-11-6-5-8-14(12(11)2)17-15-18-19-16(22-15)21-10-13-7-3-4-9-20-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,17,18).
What are the key properties of N-(2,3-dimethylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
N-(2,3-dimethylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 335.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 15945197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).