N-[(4-aminophenyl)methyl]-N-ethyl-3-methyl-1,2,4-thiadiazol-5-amine

C12H16N4S — CID 65273266

IUPACN-[(4-aminophenyl)methyl]-N-ethyl-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCCN(Cc1ccc(N)cc1)c1nc(C)ns1
InChIInChI=1S/C12H16N4S/c1-3-16(12-14-9(2)15-17-12)8-10-4-6-11(13)7-5-10/h4-7H,3,8,13H2,1-2H3
InChIKeyKSEXBGITSLRJIH-UHFFFAOYSA-N
MW248.36 g/mol
LogP2.46
Rot. Bonds4

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

N-[(4-aminophenyl)methyl]-N-ethyl-3-methyl-1,2,4-thiadiazol-5-amine (PubChem CID 65273266) has the molecular formula C12H16N4S and a molecular weight of 248.36 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-N-ethyl-3-methyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-N-ethyl-3-methyl-1,2,4-thiadiazol-5-amine
PubChem CID65273266
Molecular FormulaC12H16N4S
Molecular Weight248.36 g/mol
Exact Mass248.11
IUPAC NameN-[(4-aminophenyl)methyl]-N-ethyl-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCCN(Cc1ccc(N)cc1)c1nc(C)ns1
InChIInChI=1S/C12H16N4S/c1-3-16(12-14-9(2)15-17-12)8-10-4-6-11(13)7-5-10/h4-7H,3,8,13H2,1-2H3
InChIKeyKSEXBGITSLRJIH-UHFFFAOYSA-N
XLogP2.46
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-N-ethyl-3-methyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(4-aminophenyl)methyl]-N-ethyl-3-methyl-1,2,4-thiadiazol-5-amine (CID 65273266) is N-[(4-aminophenyl)methyl]-N-ethyl-3-methyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-N-ethyl-3-methyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(4-aminophenyl)methyl]-N-ethyl-3-methyl-1,2,4-thiadiazol-5-amine is CCN(Cc1ccc(N)cc1)c1nc(C)ns1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-N-ethyl-3-methyl-1,2,4-thiadiazol-5-amine?
The InChIKey is KSEXBGITSLRJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-3-16(12-14-9(2)15-17-12)8-10-4-6-11(13)7-5-10/h4-7H,3,8,13H2,1-2H3.
What are the key properties of N-[(4-aminophenyl)methyl]-N-ethyl-3-methyl-1,2,4-thiadiazol-5-amine?
N-[(4-aminophenyl)methyl]-N-ethyl-3-methyl-1,2,4-thiadiazol-5-amine has a molecular weight of 248.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-N-ethyl-3-methyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65273266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).