N-(1-benzofuran-2-ylmethyl)-5-methyl-1,3,4-thiadiazol-2-amine

C12H11N3OS — CID 113240485

IUPACN-(1-benzofuran-2-ylmethyl)-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NCc2cc3ccccc3o2)s1
InChIInChI=1S/C12H11N3OS/c1-8-14-15-12(17-8)13-7-10-6-9-4-2-3-5-11(9)16-10/h2-6H,7H2,1H3,(H,13,15)
InChIKeyKRJUQERHUZRQBG-UHFFFAOYSA-N
MW245.31 g/mol
LogP3.20
Rot. Bonds3

About N-(1-benzofuran-2-ylmethyl)-5-methyl-1,3,4-thiadiazol-2-amine

N-(1-benzofuran-2-ylmethyl)-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 113240485) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1-benzofuran-2-ylmethyl)-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID113240485
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC NameN-(1-benzofuran-2-ylmethyl)-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NCc2cc3ccccc3o2)s1
InChIInChI=1S/C12H11N3OS/c1-8-14-15-12(17-8)13-7-10-6-9-4-2-3-5-11(9)16-10/h2-6H,7H2,1H3,(H,13,15)
InChIKeyKRJUQERHUZRQBG-UHFFFAOYSA-N
XLogP3.20
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1-benzofuran-2-yl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 114734476
5-(1-benzofuran-2-yl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 114734394
5-methyl-N-(1,2-oxazol-5-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 106418955
5-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 103934147
N-(1-benzofuran-2-ylmethyl)-4-methoxyaniline
CID 28619697
5-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 133331350
5-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 64982707
5-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 65209607
N-(1-benzofuran-2-ylmethyl)furan-2-amine
CID 69320598
3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1H-quinolin-2-one
CID 103934132
5-methyl-N-[(5-phenylthiophen-2-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 103934155
N-(1-benzofuran-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 86994462

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1-benzofuran-2-ylmethyl)-5-methyl-1,3,4-thiadiazol-2-amine (CID 113240485) is N-(1-benzofuran-2-ylmethyl)-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1-benzofuran-2-ylmethyl)-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1-benzofuran-2-ylmethyl)-5-methyl-1,3,4-thiadiazol-2-amine is Cc1nnc(NCc2cc3ccccc3o2)s1.
What is the InChIKey of N-(1-benzofuran-2-ylmethyl)-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is KRJUQERHUZRQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-8-14-15-12(17-8)13-7-10-6-9-4-2-3-5-11(9)16-10/h2-6H,7H2,1H3,(H,13,15).
What are the key properties of N-(1-benzofuran-2-ylmethyl)-5-methyl-1,3,4-thiadiazol-2-amine?
N-(1-benzofuran-2-ylmethyl)-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 245.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-2-ylmethyl)-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 113240485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).