2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-methyl-1,3,4-thiadiazole-2,5-diamine

C12H14N4OS — CID 146045313

IUPAC2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-methyl-1,3,4-thiadiazole-2,5-diamine
SMILESCN(CC1Cc2ccccc2O1)c1nnc(N)s1
InChIInChI=1S/C12H14N4OS/c1-16(12-15-14-11(13)18-12)7-9-6-8-4-2-3-5-10(8)17-9/h2-5,9H,6-7H2,1H3,(H2,13,14)
InChIKeyIWGJBLXBULHBTJ-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.56
Rot. Bonds3

About 2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-methyl-1,3,4-thiadiazole-2,5-diamine

2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-methyl-1,3,4-thiadiazole-2,5-diamine (PubChem CID 146045313) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-methyl-1,3,4-thiadiazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-methyl-1,3,4-thiadiazole-2,5-diamine
PubChem CID146045313
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-methyl-1,3,4-thiadiazole-2,5-diamine
SMILESCN(CC1Cc2ccccc2O1)c1nnc(N)s1
InChIInChI=1S/C12H14N4OS/c1-16(12-15-14-11(13)18-12)7-9-6-8-4-2-3-5-10(8)17-9/h2-5,9H,6-7H2,1H3,(H2,13,14)
InChIKeyIWGJBLXBULHBTJ-UHFFFAOYSA-N
XLogP1.56
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-methyl-1,3,4-thiadiazole-2,5-diamine with MolForge

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Related Compounds

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine
CID 131901755
1-(2,3-dihydro-1-benzofuran-2-yl)-N,N-dimethylmethanamine
CID 2842479
1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine
CID 125176993
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N',2-dimethylpropane-1,3-diamine
CID 66346636
4-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]benzonitrile
CID 66364156
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79651888
3-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]aniline
CID 66365541
5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine
CID 66364362
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)imidazol-2-amine
CID 106569539
3-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]-2-methylpropanimidamide
CID 66364753
3-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]propanenitrile
CID 3112650
2-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]propanenitrile
CID 66363965

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-methyl-1,3,4-thiadiazole-2,5-diamine?
The IUPAC name of 2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-methyl-1,3,4-thiadiazole-2,5-diamine (CID 146045313) is 2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-methyl-1,3,4-thiadiazole-2,5-diamine.
What is the SMILES notation for 2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-methyl-1,3,4-thiadiazole-2,5-diamine?
The canonical SMILES for 2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-methyl-1,3,4-thiadiazole-2,5-diamine is CN(CC1Cc2ccccc2O1)c1nnc(N)s1.
What is the InChIKey of 2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-methyl-1,3,4-thiadiazole-2,5-diamine?
The InChIKey is IWGJBLXBULHBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-16(12-15-14-11(13)18-12)7-9-6-8-4-2-3-5-10(8)17-9/h2-5,9H,6-7H2,1H3,(H2,13,14).
What are the key properties of 2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-methyl-1,3,4-thiadiazole-2,5-diamine?
2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-methyl-1,3,4-thiadiazole-2,5-diamine has a molecular weight of 262.34 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-methyl-1,3,4-thiadiazole-2,5-diamine is sourced from PubChem (CID 146045313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).