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

C13H16BrN3O2S — CID 103865673

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NCc2cc(OC)c(OC)cc2Br)s1
InChIInChI=1S/C13H16BrN3O2S/c1-4-12-16-17-13(20-12)15-7-8-5-10(18-2)11(19-3)6-9(8)14/h5-6H,4,7H2,1-3H3,(H,15,17)
InChIKeyFWQGCSGDWLRWFW-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.49
Rot. Bonds6

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

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 103865673) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID103865673
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NCc2cc(OC)c(OC)cc2Br)s1
InChIInChI=1S/C13H16BrN3O2S/c1-4-12-16-17-13(20-12)15-7-8-5-10(18-2)11(19-3)6-9(8)14/h5-6H,4,7H2,1-3H3,(H,15,17)
InChIKeyFWQGCSGDWLRWFW-UHFFFAOYSA-N
XLogP3.49
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-N-[(2,4,5-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103865684
5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide
CID 107641445
N-[(4,5-dibromothiophen-2-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 107648126
2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-methoxyphenol
CID 107647752
2-(2-bromo-4,5-diethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 9192636
3-(2-bromo-4,5-dimethoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 1406350
3-(2-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 1406351
N-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 103933995
N-[[2-(difluoromethoxy)phenyl]methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 103933926
5-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103934002
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyltetrazol-5-amine
CID 66543215
N-[(2,5-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103926054

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine (CID 103865673) is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine is CCc1nnc(NCc2cc(OC)c(OC)cc2Br)s1.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is FWQGCSGDWLRWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-4-12-16-17-13(20-12)15-7-8-5-10(18-2)11(19-3)6-9(8)14/h5-6H,4,7H2,1-3H3,(H,15,17).
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 358.26 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 103865673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).