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

C14H14BrN3OS — CID 107647657

IUPACN-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NC(C)c2cc3cc(Br)ccc3o2)s1
InChIInChI=1S/C14H14BrN3OS/c1-3-13-17-18-14(20-13)16-8(2)12-7-9-6-10(15)4-5-11(9)19-12/h4-8H,3H2,1-2H3,(H,16,18)
InChIKeyCXZRENZVSIFRMB-UHFFFAOYSA-N
MW352.26 g/mol
LogP4.78
Rot. Bonds4

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

N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 107647657) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID107647657
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC NameN-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NC(C)c2cc3cc(Br)ccc3o2)s1
InChIInChI=1S/C14H14BrN3OS/c1-3-13-17-18-14(20-13)16-8(2)12-7-9-6-10(15)4-5-11(9)19-12/h4-8H,3H2,1-2H3,(H,16,18)
InChIKeyCXZRENZVSIFRMB-UHFFFAOYSA-N
XLogP4.78
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine (CID 107647657) is N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine is CCc1nnc(NC(C)c2cc3cc(Br)ccc3o2)s1.
What is the InChIKey of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is CXZRENZVSIFRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c1-3-13-17-18-14(20-13)16-8(2)12-7-9-6-10(15)4-5-11(9)19-12/h4-8H,3H2,1-2H3,(H,16,18).
What are the key properties of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 352.26 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107647657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).