4-(1,3-benzodioxol-5-yl)-10-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7,8,9-octahydrocycloocta[d]pyrimidine-2-thione

C25H24N2O4S — CID 3271951

IUPAC4-(1,3-benzodioxol-5-yl)-10-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7,8,9-octahydrocycloocta[d]pyrimidine-2-thione
SMILESS=C1NC2=C(CCCCCC2=Cc2ccc3c(c2)OCO3)C(c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C25H24N2O4S/c32-25-26-23-16(10-15-6-8-19-21(11-15)30-13-28-19)4-2-1-3-5-18(23)24(27-25)17-7-9-20-22(12-17)31-14-29-20/h6-12,24H,1-5,13-14H2,(H2,26,27,32)
InChIKeyIHWNFLNMUWSRNS-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.96
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-10-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7,8,9-octahydrocycloocta[d]pyrimidine-2-thione

4-(1,3-benzodioxol-5-yl)-10-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7,8,9-octahydrocycloocta[d]pyrimidine-2-thione (PubChem CID 3271951) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-10-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7,8,9-octahydrocycloocta[d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-10-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7,8,9-octahydrocycloocta[d]pyrimidine-2-thione
PubChem CID3271951
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name4-(1,3-benzodioxol-5-yl)-10-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7,8,9-octahydrocycloocta[d]pyrimidine-2-thione
SMILESS=C1NC2=C(CCCCCC2=Cc2ccc3c(c2)OCO3)C(c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C25H24N2O4S/c32-25-26-23-16(10-15-6-8-19-21(11-15)30-13-28-19)4-2-1-3-5-18(23)24(27-25)17-7-9-20-22(12-17)31-14-29-20/h6-12,24H,1-5,13-14H2,(H2,26,27,32)
InChIKeyIHWNFLNMUWSRNS-UHFFFAOYSA-N
XLogP4.96
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-yl)-8-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7-hexahydroquinazoline-2-thione
CID 3776369
4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
CID 3801862
(4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 7090987
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one
CID 82997073
(7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
CID 46859224
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 745585
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
CID 6447008
(1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
CID 39320078
(4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1315593
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-ol
CID 6447014
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidine-2-carbothialdehyde
CID 174608118
[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone
CID 4689714

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-10-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7,8,9-octahydrocycloocta[d]pyrimidine-2-thione?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-10-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7,8,9-octahydrocycloocta[d]pyrimidine-2-thione (CID 3271951) is 4-(1,3-benzodioxol-5-yl)-10-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7,8,9-octahydrocycloocta[d]pyrimidine-2-thione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-10-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7,8,9-octahydrocycloocta[d]pyrimidine-2-thione?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-10-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7,8,9-octahydrocycloocta[d]pyrimidine-2-thione is S=C1NC2=C(CCCCCC2=Cc2ccc3c(c2)OCO3)C(c2ccc3c(c2)OCO3)N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-10-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7,8,9-octahydrocycloocta[d]pyrimidine-2-thione?
The InChIKey is IHWNFLNMUWSRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c32-25-26-23-16(10-15-6-8-19-21(11-15)30-13-28-19)4-2-1-3-5-18(23)24(27-25)17-7-9-20-22(12-17)31-14-29-20/h6-12,24H,1-5,13-14H2,(H2,26,27,32).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-10-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7,8,9-octahydrocycloocta[d]pyrimidine-2-thione?
4-(1,3-benzodioxol-5-yl)-10-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7,8,9-octahydrocycloocta[d]pyrimidine-2-thione has a molecular weight of 448.54 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-10-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7,8,9-octahydrocycloocta[d]pyrimidine-2-thione is sourced from PubChem (CID 3271951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).