3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H18N2OS2 — CID 2346388

IUPAC3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)c(-n2c(=S)[nH]c3sc4c(c3c2=O)CCCC4)c1
InChIInChI=1S/C18H18N2OS2/c1-10-7-8-11(2)13(9-10)20-17(21)15-12-5-3-4-6-14(12)23-16(15)19-18(20)22/h7-9H,3-6H2,1-2H3,(H,19,22)
InChIKeyHYWGTXRBPGFFHU-UHFFFAOYSA-N
MW342.49 g/mol
LogP4.61
Rot. Bonds1

About 3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2346388) has the molecular formula C18H18N2OS2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2346388
Molecular FormulaC18H18N2OS2
Molecular Weight342.49 g/mol
Exact Mass342.09
IUPAC Name3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)c(-n2c(=S)[nH]c3sc4c(c3c2=O)CCCC4)c1
InChIInChI=1S/C18H18N2OS2/c1-10-7-8-11(2)13(9-10)20-17(21)15-12-5-3-4-6-14(12)23-16(15)19-18(20)22/h7-9H,3-6H2,1-2H3,(H,19,22)
InChIKeyHYWGTXRBPGFFHU-UHFFFAOYSA-N
XLogP4.61
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2380447
SODIUM 4-OXO-3-PH-3,4,5,6,78-HEXAHYDRO(1)BENZOTHIENO(2,3-D)PYRIMIDINE-2-THIOLATE
CID 126958698
3-(4-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 902214
11-phenyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 743434
3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25145961
3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 736192
11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7389792
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2368906
11-(4-butan-2-ylphenyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 3306522
(7S)-7-tert-butyl-3-(2-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1393307
2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 5035623
5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 2412409

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2346388) is 3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc(C)c(-n2c(=S)[nH]c3sc4c(c3c2=O)CCCC4)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is HYWGTXRBPGFFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS2/c1-10-7-8-11(2)13(9-10)20-17(21)15-12-5-3-4-6-14(12)23-16(15)19-18(20)22/h7-9H,3-6H2,1-2H3,(H,19,22).
What are the key properties of 3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 342.49 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2346388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).