4-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol

C17H16N4OS — CID 135533072

IUPAC4-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
SMILESOc1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C17H16N4OS/c22-12-7-5-11(6-8-12)9-20-21-16-15-13-3-1-2-4-14(13)23-17(15)19-10-18-16/h5-10,22H,1-4H2,(H,18,19,21)/b20-9+
InChIKeyMLZSDDSLONMHBU-AWQFTUOYSA-N
MW324.41 g/mol
LogP3.72
Rot. Bonds3

About 4-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol

4-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol (PubChem CID 135533072) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol.

Molecular Properties

Compound Name4-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
PubChem CID135533072
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name4-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
SMILESOc1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C17H16N4OS/c22-12-7-5-11(6-8-12)9-20-21-16-15-13-3-1-2-4-14(13)23-17(15)19-10-18-16/h5-10,22H,1-4H2,(H,18,19,21)/b20-9+
InChIKeyMLZSDDSLONMHBU-AWQFTUOYSA-N
XLogP3.72
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol?
The IUPAC name of 4-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol (CID 135533072) is 4-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol.
What is the SMILES notation for 4-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol?
The canonical SMILES for 4-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol is Oc1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 4-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol?
The InChIKey is MLZSDDSLONMHBU-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-12-7-5-11(6-8-12)9-20-21-16-15-13-3-1-2-4-14(13)23-17(15)19-10-18-16/h5-10,22H,1-4H2,(H,18,19,21)/b20-9+.
What are the key properties of 4-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol?
4-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol has a molecular weight of 324.41 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol is sourced from PubChem (CID 135533072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).