3-[amino-[3-(methylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione

C6H13N5OS — CID 90063616

IUPAC3-[amino-[3-(methylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione
SMILESCNCCCN(N)c1nc(=S)o[nH]1
InChIInChI=1S/C6H13N5OS/c1-8-3-2-4-11(7)5-9-6(13)12-10-5/h8H,2-4,7H2,1H3,(H,9,10,13)
InChIKeyTYFDAQAUWLMRHV-UHFFFAOYSA-N
MW203.27 g/mol
LogP0.02
Rot. Bonds5

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

3-[amino-[3-(methylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione (PubChem CID 90063616) has the molecular formula C6H13N5OS and a molecular weight of 203.27 g/mol. Its IUPAC name is 3-[amino-[3-(methylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-[amino-[3-(methylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione
PubChem CID90063616
Molecular FormulaC6H13N5OS
Molecular Weight203.27 g/mol
Exact Mass203.08
IUPAC Name3-[amino-[3-(methylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione
SMILESCNCCCN(N)c1nc(=S)o[nH]1
InChIInChI=1S/C6H13N5OS/c1-8-3-2-4-11(7)5-9-6(13)12-10-5/h8H,2-4,7H2,1H3,(H,9,10,13)
InChIKeyTYFDAQAUWLMRHV-UHFFFAOYSA-N
XLogP0.02
TPSA83.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-[3-(methylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-[amino-[3-(methylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione (CID 90063616) is 3-[amino-[3-(methylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-[amino-[3-(methylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-[amino-[3-(methylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione is CNCCCN(N)c1nc(=S)o[nH]1.
What is the InChIKey of 3-[amino-[3-(methylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is TYFDAQAUWLMRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N5OS/c1-8-3-2-4-11(7)5-9-6(13)12-10-5/h8H,2-4,7H2,1H3,(H,9,10,13).
What are the key properties of 3-[amino-[3-(methylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione?
3-[amino-[3-(methylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 203.27 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[3-(methylamino)propyl]amino]-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 90063616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).