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

C17H18N4S — CID 86875112

IUPACN-[[4-(dimethylamino)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
SMILESCN(C)c1ccc(CNc2nc(-c3ccccc3)ns2)cc1
InChIInChI=1S/C17H18N4S/c1-21(2)15-10-8-13(9-11-15)12-18-17-19-16(20-22-17)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,18,19,20)
InChIKeyUIQYZWIGOFUKIY-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.88
Rot. Bonds5

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

N-[[4-(dimethylamino)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine (PubChem CID 86875112) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
PubChem CID86875112
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
SMILESCN(C)c1ccc(CNc2nc(-c3ccccc3)ns2)cc1
InChIInChI=1S/C17H18N4S/c1-21(2)15-10-8-13(9-11-15)12-18-17-19-16(20-22-17)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,18,19,20)
InChIKeyUIQYZWIGOFUKIY-UHFFFAOYSA-N
XLogP3.88
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine (CID 86875112) is N-[[4-(dimethylamino)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine is CN(C)c1ccc(CNc2nc(-c3ccccc3)ns2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine?
The InChIKey is UIQYZWIGOFUKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-21(2)15-10-8-13(9-11-15)12-18-17-19-16(20-22-17)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,18,19,20).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine?
N-[[4-(dimethylamino)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine has a molecular weight of 310.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 86875112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).