3-[(E)-pyridin-4-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C16H14N4OS — CID 6858440

IUPAC3-[(E)-pyridin-4-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1/N=C/c1ccncc1)CCCC3
InChIInChI=1S/C16H14N4OS/c21-16-14-12-3-1-2-4-13(12)22-15(14)18-10-20(16)19-9-11-5-7-17-8-6-11/h5-10H,1-4H2/b19-9+
InChIKeyOUGIOMVGUGKYHZ-DJKKODMXSA-N
MW310.38 g/mol
LogP2.61
Rot. Bonds2

About 3-[(E)-pyridin-4-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(E)-pyridin-4-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 6858440) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[(E)-pyridin-4-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-pyridin-4-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID6858440
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name3-[(E)-pyridin-4-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1/N=C/c1ccncc1)CCCC3
InChIInChI=1S/C16H14N4OS/c21-16-14-12-3-1-2-4-13(12)22-15(14)18-10-20(16)19-9-11-5-7-17-8-6-11/h5-10H,1-4H2/b19-9+
InChIKeyOUGIOMVGUGKYHZ-DJKKODMXSA-N
XLogP2.61
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-pyridin-4-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-pyridin-4-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 6858440) is 3-[(E)-pyridin-4-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-pyridin-4-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-pyridin-4-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1/N=C/c1ccncc1)CCCC3.
What is the InChIKey of 3-[(E)-pyridin-4-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is OUGIOMVGUGKYHZ-DJKKODMXSA-N. The full InChI is InChI=1S/C16H14N4OS/c21-16-14-12-3-1-2-4-13(12)22-15(14)18-10-20(16)19-9-11-5-7-17-8-6-11/h5-10H,1-4H2/b19-9+.
What are the key properties of 3-[(E)-pyridin-4-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(E)-pyridin-4-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 310.38 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-pyridin-4-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6858440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).