5-[(3-amino-4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione

C10H11N3O2S — CID 82476663

IUPAC5-[(3-amino-4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)o2)cc1N
InChIInChI=1S/C10H11N3O2S/c1-14-8-3-2-6(4-7(8)11)5-9-12-13-10(16)15-9/h2-4H,5,11H2,1H3,(H,13,16)
InChIKeyJPYYGJKKENNQOO-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.91
Rot. Bonds3

About 5-[(3-amino-4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione

5-[(3-amino-4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82476663) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 5-[(3-amino-4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(3-amino-4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82476663
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name5-[(3-amino-4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)o2)cc1N
InChIInChI=1S/C10H11N3O2S/c1-14-8-3-2-6(4-7(8)11)5-9-12-13-10(16)15-9/h2-4H,5,11H2,1H3,(H,13,16)
InChIKeyJPYYGJKKENNQOO-UHFFFAOYSA-N
XLogP1.91
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[(5-methyl-1H-pyrazol-3-yl)methyl]aniline
CID 82471882
5-(fluoromethyl)-2-methoxyaniline
CID 84650155
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methoxyaniline
CID 82475282
5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione
CID 82291621
2-[(3,4-dimethoxyphenyl)methyl]-1,3-oxazol-5-amine
CID 82290567
5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxyaniline
CID 82478547
2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 82476204
5-[[5-[(6-methoxynaphthalen-2-yl)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
CID 46933728
2-methoxy-5-[2-(methylamino)propyl]aniline
CID 82257468
5-[(3-amino-4-methoxyphenyl)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 82486384
N-[2-(3-amino-4-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 82257408
5-(diethylaminomethyl)-2-methoxyaniline
CID 29272603

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(3-amino-4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione (CID 82476663) is 5-[(3-amino-4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(3-amino-4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(3-amino-4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione is COc1ccc(Cc2n[nH]c(=S)o2)cc1N.
What is the InChIKey of 5-[(3-amino-4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is JPYYGJKKENNQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-14-8-3-2-6(4-7(8)11)5-9-12-13-10(16)15-9/h2-4H,5,11H2,1H3,(H,13,16).
What are the key properties of 5-[(3-amino-4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione?
5-[(3-amino-4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 237.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82476663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).