[5-(2-methylidenebutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine

C8H13N3OS — CID 102630539

IUPAC[5-(2-methylidenebutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
SMILESC=C(CC)CSc1nnc(CN)o1
InChIInChI=1S/C8H13N3OS/c1-3-6(2)5-13-8-11-10-7(4-9)12-8/h2-5,9H2,1H3
InChIKeyPHLYBAXGBWINKM-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.59
Rot. Bonds5

About [5-(2-methylidenebutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine

[5-(2-methylidenebutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine (PubChem CID 102630539) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is [5-(2-methylidenebutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(2-methylidenebutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
PubChem CID102630539
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name[5-(2-methylidenebutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
SMILESC=C(CC)CSc1nnc(CN)o1
InChIInChI=1S/C8H13N3OS/c1-3-6(2)5-13-8-11-10-7(4-9)12-8/h2-5,9H2,1H3
InChIKeyPHLYBAXGBWINKM-UHFFFAOYSA-N
XLogP1.59
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630364
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 102630296
propan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102630227
2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 28563549
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 102629895
[5-(2-methoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630421
N-[2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]acetamide
CID 102630633
[5-(2-methoxypropylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630737
[5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630553
[5-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630416
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 102629870
[5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102629829

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylidenebutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
The IUPAC name of [5-(2-methylidenebutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine (CID 102630539) is [5-(2-methylidenebutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine.
What is the SMILES notation for [5-(2-methylidenebutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
The canonical SMILES for [5-(2-methylidenebutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine is C=C(CC)CSc1nnc(CN)o1.
What is the InChIKey of [5-(2-methylidenebutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
The InChIKey is PHLYBAXGBWINKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-3-6(2)5-13-8-11-10-7(4-9)12-8/h2-5,9H2,1H3.
What are the key properties of [5-(2-methylidenebutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
[5-(2-methylidenebutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine has a molecular weight of 199.28 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylidenebutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine is sourced from PubChem (CID 102630539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).