3-benzyl-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H20N2OS2 — CID 78204427

IUPAC3-benzyl-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCC2=C(C1)SC1NC(=S)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C18H20N2OS2/c1-11-7-8-13-14(9-11)23-16-15(13)17(21)20(18(22)19-16)10-12-5-3-2-4-6-12/h2-6,11,15-16H,7-10H2,1H3,(H,19,22)
InChIKeyZICCVEYEFANKJI-UHFFFAOYSA-N
MW344.51 g/mol
LogP3.67
Rot. Bonds2

About 3-benzyl-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-benzyl-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 78204427) has the molecular formula C18H20N2OS2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 3-benzyl-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID78204427
Molecular FormulaC18H20N2OS2
Molecular Weight344.51 g/mol
Exact Mass344.10
IUPAC Name3-benzyl-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCC2=C(C1)SC1NC(=S)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C18H20N2OS2/c1-11-7-8-13-14(9-11)23-16-15(13)17(21)20(18(22)19-16)10-12-5-3-2-4-6-12/h2-6,11,15-16H,7-10H2,1H3,(H,19,22)
InChIKeyZICCVEYEFANKJI-UHFFFAOYSA-N
XLogP3.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-benzyl-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(5S)-3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 7129188
(4aS,7S,9aS)-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 11909474
3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one
CID 3619280
(6S)-3-benzyl-6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 899423
3-benzyl-6-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3759134
3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 17394339
(3aS,5R,7aS)-2-benzyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124713956
2-[[(4S)-1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]methylsulfanyl]acetic acid
CID 739266
1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
CID 132966694
(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
CID 98056412
5-(2,3-dihydro-1,3-benzothiazol-2-yl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 58971888
(5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7027407

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 78204427) is 3-benzyl-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCC2=C(C1)SC1NC(=S)N(Cc3ccccc3)C(=O)C21.
What is the InChIKey of 3-benzyl-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZICCVEYEFANKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS2/c1-11-7-8-13-14(9-11)23-16-15(13)17(21)20(18(22)19-16)10-12-5-3-2-4-6-12/h2-6,11,15-16H,7-10H2,1H3,(H,19,22).
What are the key properties of 3-benzyl-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-benzyl-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 344.51 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-methyl-2-sulfanylidene-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 78204427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).