3-(3-morpholin-4-ylpropyl)-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione

C23H29N3OS2 — CID 3080447

IUPAC3-(3-morpholin-4-ylpropyl)-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione
SMILESS=C1Nc2sc3c(c2C(c2ccccc2)N1CCCN1CCOCC1)CCCC3
InChIInChI=1S/C23H29N3OS2/c28-23-24-22-20(18-9-4-5-10-19(18)29-22)21(17-7-2-1-3-8-17)26(23)12-6-11-25-13-15-27-16-14-25/h1-3,7-8,21H,4-6,9-16H2,(H,24,28)
InChIKeyKGUKXNZSBABZBJ-UHFFFAOYSA-N
MW427.64 g/mol
LogP4.45
Rot. Bonds5

About 3-(3-morpholin-4-ylpropyl)-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione

3-(3-morpholin-4-ylpropyl)-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione (PubChem CID 3080447) has the molecular formula C23H29N3OS2 and a molecular weight of 427.64 g/mol. Its IUPAC name is 3-(3-morpholin-4-ylpropyl)-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name3-(3-morpholin-4-ylpropyl)-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione
PubChem CID3080447
Molecular FormulaC23H29N3OS2
Molecular Weight427.64 g/mol
Exact Mass427.18
IUPAC Name3-(3-morpholin-4-ylpropyl)-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione
SMILESS=C1Nc2sc3c(c2C(c2ccccc2)N1CCCN1CCOCC1)CCCC3
InChIInChI=1S/C23H29N3OS2/c28-23-24-22-20(18-9-4-5-10-19(18)29-22)21(17-7-2-1-3-8-17)26(23)12-6-11-25-13-15-27-16-14-25/h1-3,7-8,21H,4-6,9-16H2,(H,24,28)
InChIKeyKGUKXNZSBABZBJ-UHFFFAOYSA-N
XLogP4.45
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.64
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-morpholin-4-ylpropyl)-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 3-(3-morpholin-4-ylpropyl)-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione (CID 3080447) is 3-(3-morpholin-4-ylpropyl)-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 3-(3-morpholin-4-ylpropyl)-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 3-(3-morpholin-4-ylpropyl)-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione is S=C1Nc2sc3c(c2C(c2ccccc2)N1CCCN1CCOCC1)CCCC3.
What is the InChIKey of 3-(3-morpholin-4-ylpropyl)-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione?
The InChIKey is KGUKXNZSBABZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS2/c28-23-24-22-20(18-9-4-5-10-19(18)29-22)21(17-7-2-1-3-8-17)26(23)12-6-11-25-13-15-27-16-14-25/h1-3,7-8,21H,4-6,9-16H2,(H,24,28).
What are the key properties of 3-(3-morpholin-4-ylpropyl)-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione?
3-(3-morpholin-4-ylpropyl)-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione has a molecular weight of 427.64 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-morpholin-4-ylpropyl)-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 3080447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).