5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine

C16H14ClN3S — CID 21330908

IUPAC5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(C)c1Nc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C16H14ClN3S/c1-10-4-3-5-11(2)14(10)18-16-20-19-15(21-16)12-6-8-13(17)9-7-12/h3-9H,1-2H3,(H,18,20)
InChIKeyNVSHUMUGNUAIFE-UHFFFAOYSA-N
MW315.83 g/mol
LogP5.22
Rot. Bonds3

About 5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine

5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 21330908) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID21330908
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(C)c1Nc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C16H14ClN3S/c1-10-4-3-5-11(2)14(10)18-16-20-19-15(21-16)12-6-8-13(17)9-7-12/h3-9H,1-2H3,(H,18,20)
InChIKeyNVSHUMUGNUAIFE-UHFFFAOYSA-N
XLogP5.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.83
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine (CID 21330908) is 5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine is Cc1cccc(C)c1Nc1nnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is NVSHUMUGNUAIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c1-10-4-3-5-11(2)14(10)18-16-20-19-15(21-16)12-6-8-13(17)9-7-12/h3-9H,1-2H3,(H,18,20).
What are the key properties of 5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 315.83 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 21330908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).