5-(3-propoxypropylamino)-3H-1,3,4-thiadiazole-2-thione

C8H15N3OS2 — CID 82944099

IUPAC5-(3-propoxypropylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESCCCOCCCNc1n[nH]c(=S)s1
InChIInChI=1S/C8H15N3OS2/c1-2-5-12-6-3-4-9-7-10-11-8(13)14-7/h2-6H2,1H3,(H,9,10)(H,11,13)
InChIKeyMFLSRUUVVWEBDV-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.43
Rot. Bonds7

About 5-(3-propoxypropylamino)-3H-1,3,4-thiadiazole-2-thione

5-(3-propoxypropylamino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 82944099) has the molecular formula C8H15N3OS2 and a molecular weight of 233.36 g/mol. Its IUPAC name is 5-(3-propoxypropylamino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(3-propoxypropylamino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID82944099
Molecular FormulaC8H15N3OS2
Molecular Weight233.36 g/mol
Exact Mass233.07
IUPAC Name5-(3-propoxypropylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESCCCOCCCNc1n[nH]c(=S)s1
InChIInChI=1S/C8H15N3OS2/c1-2-5-12-6-3-4-9-7-10-11-8(13)14-7/h2-6H2,1H3,(H,9,10)(H,11,13)
InChIKeyMFLSRUUVVWEBDV-UHFFFAOYSA-N
XLogP2.43
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-propoxypropylamino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(3-propoxypropylamino)-3H-1,3,4-thiadiazole-2-thione (CID 82944099) is 5-(3-propoxypropylamino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(3-propoxypropylamino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(3-propoxypropylamino)-3H-1,3,4-thiadiazole-2-thione is CCCOCCCNc1n[nH]c(=S)s1.
What is the InChIKey of 5-(3-propoxypropylamino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is MFLSRUUVVWEBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS2/c1-2-5-12-6-3-4-9-7-10-11-8(13)14-7/h2-6H2,1H3,(H,9,10)(H,11,13).
What are the key properties of 5-(3-propoxypropylamino)-3H-1,3,4-thiadiazole-2-thione?
5-(3-propoxypropylamino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 233.36 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-propoxypropylamino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 82944099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).