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

C13H18N4OS — CID 80606393

IUPACN-ethyl-5-[(3-methoxy-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(CN(C)c2cccc(OC)c2)s1
InChIInChI=1S/C13H18N4OS/c1-4-14-13-16-15-12(19-13)9-17(2)10-6-5-7-11(8-10)18-3/h5-8H,4,9H2,1-3H3,(H,14,16)
InChIKeyOOROITWDXJUNPY-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.61
Rot. Bonds6

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

N-ethyl-5-[(3-methoxy-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80606393) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is N-ethyl-5-[(3-methoxy-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-ethyl-5-[(3-methoxy-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID80606393
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC NameN-ethyl-5-[(3-methoxy-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(CN(C)c2cccc(OC)c2)s1
InChIInChI=1S/C13H18N4OS/c1-4-14-13-16-15-12(19-13)9-17(2)10-6-5-7-11(8-10)18-3/h5-8H,4,9H2,1-3H3,(H,14,16)
InChIKeyOOROITWDXJUNPY-UHFFFAOYSA-N
XLogP2.61
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[(3-methoxy-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-ethyl-5-[(3-methoxy-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine (CID 80606393) is N-ethyl-5-[(3-methoxy-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-ethyl-5-[(3-methoxy-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-ethyl-5-[(3-methoxy-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine is CCNc1nnc(CN(C)c2cccc(OC)c2)s1.
What is the InChIKey of N-ethyl-5-[(3-methoxy-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is OOROITWDXJUNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-4-14-13-16-15-12(19-13)9-17(2)10-6-5-7-11(8-10)18-3/h5-8H,4,9H2,1-3H3,(H,14,16).
What are the key properties of N-ethyl-5-[(3-methoxy-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine?
N-ethyl-5-[(3-methoxy-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 278.38 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[(3-methoxy-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80606393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).