5-(tert-butylamino)-3-[(4-ethylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione

C13H25N5S2 — CID 18125788

IUPAC5-(tert-butylamino)-3-[(4-ethylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
SMILESCCN1CCN(Cn2nc(NC(C)(C)C)sc2=S)CC1
InChIInChI=1S/C13H25N5S2/c1-5-16-6-8-17(9-7-16)10-18-12(19)20-11(15-18)14-13(2,3)4/h5-10H2,1-4H3,(H,14,15)
InChIKeyVUKPCYBZCDTLJC-UHFFFAOYSA-N
MW315.51 g/mol
LogP2.48
Rot. Bonds4

About 5-(tert-butylamino)-3-[(4-ethylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione

5-(tert-butylamino)-3-[(4-ethylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione (PubChem CID 18125788) has the molecular formula C13H25N5S2 and a molecular weight of 315.51 g/mol. Its IUPAC name is 5-(tert-butylamino)-3-[(4-ethylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(tert-butylamino)-3-[(4-ethylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
PubChem CID18125788
Molecular FormulaC13H25N5S2
Molecular Weight315.51 g/mol
Exact Mass315.16
IUPAC Name5-(tert-butylamino)-3-[(4-ethylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
SMILESCCN1CCN(Cn2nc(NC(C)(C)C)sc2=S)CC1
InChIInChI=1S/C13H25N5S2/c1-5-16-6-8-17(9-7-16)10-18-12(19)20-11(15-18)14-13(2,3)4/h5-10H2,1-4H3,(H,14,15)
InChIKeyVUKPCYBZCDTLJC-UHFFFAOYSA-N
XLogP2.48
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylamino)-3-[(4-ethylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(tert-butylamino)-3-[(4-ethylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione (CID 18125788) is 5-(tert-butylamino)-3-[(4-ethylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(tert-butylamino)-3-[(4-ethylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(tert-butylamino)-3-[(4-ethylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione is CCN1CCN(Cn2nc(NC(C)(C)C)sc2=S)CC1.
What is the InChIKey of 5-(tert-butylamino)-3-[(4-ethylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is VUKPCYBZCDTLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5S2/c1-5-16-6-8-17(9-7-16)10-18-12(19)20-11(15-18)14-13(2,3)4/h5-10H2,1-4H3,(H,14,15).
What are the key properties of 5-(tert-butylamino)-3-[(4-ethylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione?
5-(tert-butylamino)-3-[(4-ethylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 315.51 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylamino)-3-[(4-ethylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 18125788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).