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

C14H20N4S — CID 80607542

IUPACN-ethyl-5-[(4-ethyl-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(CN(C)c2ccc(CC)cc2)s1
InChIInChI=1S/C14H20N4S/c1-4-11-6-8-12(9-7-11)18(3)10-13-16-17-14(19-13)15-5-2/h6-9H,4-5,10H2,1-3H3,(H,15,17)
InChIKeyBAQARPWQXXKSSD-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.17
Rot. Bonds6

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

N-ethyl-5-[(4-ethyl-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80607542) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is N-ethyl-5-[(4-ethyl-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-ethyl-5-[(4-ethyl-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID80607542
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC NameN-ethyl-5-[(4-ethyl-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(CN(C)c2ccc(CC)cc2)s1
InChIInChI=1S/C14H20N4S/c1-4-11-6-8-12(9-7-11)18(3)10-13-16-17-14(19-13)15-5-2/h6-9H,4-5,10H2,1-3H3,(H,15,17)
InChIKeyBAQARPWQXXKSSD-UHFFFAOYSA-N
XLogP3.17
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.17
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-ethyl-5-[(4-ethyl-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-ethyl-5-[(4-ethyl-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine (CID 80607542) is N-ethyl-5-[(4-ethyl-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-ethyl-5-[(4-ethyl-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-ethyl-5-[(4-ethyl-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine is CCNc1nnc(CN(C)c2ccc(CC)cc2)s1.
What is the InChIKey of N-ethyl-5-[(4-ethyl-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BAQARPWQXXKSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-4-11-6-8-12(9-7-11)18(3)10-13-16-17-14(19-13)15-5-2/h6-9H,4-5,10H2,1-3H3,(H,15,17).
What are the key properties of N-ethyl-5-[(4-ethyl-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine?
N-ethyl-5-[(4-ethyl-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 276.41 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[(4-ethyl-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80607542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).