5-[(4-methylanilino)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine

C16H16N4S — CID 11380926

IUPAC5-[(4-methylanilino)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(NCc2nnc(Nc3ccccc3)s2)cc1
InChIInChI=1S/C16H16N4S/c1-12-7-9-13(10-8-12)17-11-15-19-20-16(21-15)18-14-5-3-2-4-6-14/h2-10,17H,11H2,1H3,(H,18,20)
InChIKeyTXSWQGXOSUUQGV-UHFFFAOYSA-N
MW296.40 g/mol
LogP4.20
Rot. Bonds5

About 5-[(4-methylanilino)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine

5-[(4-methylanilino)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine (PubChem CID 11380926) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 5-[(4-methylanilino)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-methylanilino)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine
PubChem CID11380926
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name5-[(4-methylanilino)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(NCc2nnc(Nc3ccccc3)s2)cc1
InChIInChI=1S/C16H16N4S/c1-12-7-9-13(10-8-12)17-11-15-19-20-16(21-15)18-14-5-3-2-4-6-14/h2-10,17H,11H2,1H3,(H,18,20)
InChIKeyTXSWQGXOSUUQGV-UHFFFAOYSA-N
XLogP4.20
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylanilino)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-methylanilino)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine (CID 11380926) is 5-[(4-methylanilino)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-methylanilino)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-methylanilino)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine is Cc1ccc(NCc2nnc(Nc3ccccc3)s2)cc1.
What is the InChIKey of 5-[(4-methylanilino)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The InChIKey is TXSWQGXOSUUQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-12-7-9-13(10-8-12)17-11-15-19-20-16(21-15)18-14-5-3-2-4-6-14/h2-10,17H,11H2,1H3,(H,18,20).
What are the key properties of 5-[(4-methylanilino)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
5-[(4-methylanilino)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine has a molecular weight of 296.40 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylanilino)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 11380926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).