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

C14H17N3O2S — CID 136885721

IUPAC4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
SMILESOc1ccc(-c2nnc(CCCNC3CC3)s2)cc1O
InChIInChI=1S/C14H17N3O2S/c18-11-6-3-9(8-12(11)19)14-17-16-13(20-14)2-1-7-15-10-4-5-10/h3,6,8,10,15,18-19H,1-2,4-5,7H2
InChIKeySPKNIGVFZXRBQI-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.30
Rot. Bonds6

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

4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol (PubChem CID 136885721) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
PubChem CID136885721
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
SMILESOc1ccc(-c2nnc(CCCNC3CC3)s2)cc1O
InChIInChI=1S/C14H17N3O2S/c18-11-6-3-9(8-12(11)19)14-17-16-13(20-14)2-1-7-15-10-4-5-10/h3,6,8,10,15,18-19H,1-2,4-5,7H2
InChIKeySPKNIGVFZXRBQI-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol (CID 136885721) is 4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol is Oc1ccc(-c2nnc(CCCNC3CC3)s2)cc1O.
What is the InChIKey of 4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
The InChIKey is SPKNIGVFZXRBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c18-11-6-3-9(8-12(11)19)14-17-16-13(20-14)2-1-7-15-10-4-5-10/h3,6,8,10,15,18-19H,1-2,4-5,7H2.
What are the key properties of 4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-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 4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol is sourced from PubChem (CID 136885721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).