3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C16H18N2OS2 — CID 2052838

IUPAC3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCCSc1nc2c(c(=O)n1-c1ccc(C)cc1)SCC2
InChIInChI=1S/C16H18N2OS2/c1-3-9-21-16-17-13-8-10-20-14(13)15(19)18(16)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3
InChIKeyKGBOKJHTYLICFD-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.69
Rot. Bonds4

About 3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2052838) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2052838
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCCSc1nc2c(c(=O)n1-c1ccc(C)cc1)SCC2
InChIInChI=1S/C16H18N2OS2/c1-3-9-21-16-17-13-8-10-20-14(13)15(19)18(16)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3
InChIKeyKGBOKJHTYLICFD-UHFFFAOYSA-N
XLogP3.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

BC11-38
CID 2052828
2-Butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155145
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
CID 71600975
2-Butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3403301
5-(4-Dimethylamino-benzylidene)-2-piperidin-1-yl-thiazol-4-one
CID 715217
6-hydroxy-3-(4-methylphenyl)-2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}pyrimidin-4(3H)-one
CID 135541177
(2Z,5Z)-5-benzylidene-3-(4-methylphenyl)-2-[(4-methylphenyl)imino]-1,3-thiazolidin-4-one
CID 1592196
(Z,Z)-5-(4-Dimethylamino-benzylidene)-2-isopropylimino-3-phenyl-thiazolidin-4-one
CID 46236930
5-[4-(Dimethylamino)benzylidene]-2-[(4-methylphenyl)imino]-1,3-thiazolidin-4-one
CID 135403926
5-[[4-(Dimethylamino)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135498174
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 753421
(5Z)-3-allyl-2-allylimino-5-[4-(dimethylamino)benzylidene]thiazolidin-4-one
CID 1978270

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2052838) is 3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCCSc1nc2c(c(=O)n1-c1ccc(C)cc1)SCC2.
What is the InChIKey of 3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is KGBOKJHTYLICFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS2/c1-3-9-21-16-17-13-8-10-20-14(13)15(19)18(16)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 318.47 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2052838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).