5-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,3-diol

C14H17N3O2S — CID 107707177

IUPAC5-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,3-diol
SMILESOc1cc(O)cc(-c2nnc(CCCNC3CC3)s2)c1
InChIInChI=1S/C14H17N3O2S/c18-11-6-9(7-12(19)8-11)14-17-16-13(20-14)2-1-5-15-10-3-4-10/h6-8,10,15,18-19H,1-5H2
InChIKeyMTCRFANEYPPHSE-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.30
Rot. Bonds6

About 5-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,3-diol

5-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,3-diol (PubChem CID 107707177) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 5-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,3-diol
PubChem CID107707177
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name5-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,3-diol
SMILESOc1cc(O)cc(-c2nnc(CCCNC3CC3)s2)c1
InChIInChI=1S/C14H17N3O2S/c18-11-6-9(7-12(19)8-11)14-17-16-13(20-14)2-1-5-15-10-3-4-10/h6-8,10,15,18-19H,1-5H2
InChIKeyMTCRFANEYPPHSE-UHFFFAOYSA-N
XLogP2.30
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,3-diol?
The IUPAC name of 5-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,3-diol (CID 107707177) is 5-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,3-diol?
The canonical SMILES for 5-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,3-diol is Oc1cc(O)cc(-c2nnc(CCCNC3CC3)s2)c1.
What is the InChIKey of 5-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,3-diol?
The InChIKey is MTCRFANEYPPHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c18-11-6-9(7-12(19)8-11)14-17-16-13(20-14)2-1-5-15-10-3-4-10/h6-8,10,15,18-19H,1-5H2.
What are the key properties of 5-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,3-diol?
5-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,3-diol has a molecular weight of 291.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,3-diol is sourced from PubChem (CID 107707177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).