2-hydrazinyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C16H16N4OS — CID 746520

IUPAC2-hydrazinyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESNNc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
InChIInChI=1S/C16H16N4OS/c17-19-16-18-14-13(11-8-4-5-9-12(11)22-14)15(21)20(16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,17H2,(H,18,19)
InChIKeyXKSGUVWFVCCNMI-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.61
Rot. Bonds2

About 2-hydrazinyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-hydrazinyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 746520) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-hydrazinyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-hydrazinyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID746520
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name2-hydrazinyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESNNc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
InChIInChI=1S/C16H16N4OS/c17-19-16-18-14-13(11-8-4-5-9-12(11)22-14)15(21)20(16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,17H2,(H,18,19)
InChIKeyXKSGUVWFVCCNMI-UHFFFAOYSA-N
XLogP2.61
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 2-hydrazinyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-hydrazinyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 746520) is 2-hydrazinyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-hydrazinyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-hydrazinyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is NNc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3.
What is the InChIKey of 2-hydrazinyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is XKSGUVWFVCCNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c17-19-16-18-14-13(11-8-4-5-9-12(11)22-14)15(21)20(16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,17H2,(H,18,19).
What are the key properties of 2-hydrazinyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-hydrazinyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 312.40 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydrazinyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 746520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).