5,6-dimethyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C11H12N2OS2 — CID 722257

IUPAC5,6-dimethyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c2sc(C)c(C)c2c1=O
InChIInChI=1S/C11H12N2OS2/c1-4-5-13-10(14)8-6(2)7(3)16-9(8)12-11(13)15/h4H,1,5H2,2-3H3,(H,12,15)
InChIKeyUIDZXXIBHNLIGD-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.92
Rot. Bonds2

About 5,6-dimethyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 722257) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 5,6-dimethyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID722257
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name5,6-dimethyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c2sc(C)c(C)c2c1=O
InChIInChI=1S/C11H12N2OS2/c1-4-5-13-10(14)8-6(2)7(3)16-9(8)12-11(13)15/h4H,1,5H2,2-3H3,(H,12,15)
InChIKeyUIDZXXIBHNLIGD-UHFFFAOYSA-N
XLogP2.92
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 812443
(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3-ethyl-2-thioxo-
CID 713448
(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3,7-dimethyl-2-thioxo-
CID 2920461
2-Amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 611038
2-Amino-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 614439
4H-Cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,2,3,5,6,7-hexahydro-3-methyl-2-thioxo-
CID 899318
4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,2,3,5,6,7,8,9-octahydro-3-ethyl-2-thioxo-
CID 1550060
3-Allyl-2-mercapto-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 823238
3-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2349018
4-(2-Methoxyethyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 2376086
4-(3-Methoxypropyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 2431987
3-methyl-2-sulfanyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 3746307

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 722257) is 5,6-dimethyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is C=CCn1c(=S)[nH]c2sc(C)c(C)c2c1=O.
What is the InChIKey of 5,6-dimethyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is UIDZXXIBHNLIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-4-5-13-10(14)8-6(2)7(3)16-9(8)12-11(13)15/h4H,1,5H2,2-3H3,(H,12,15).
What are the key properties of 5,6-dimethyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 252.36 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 722257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).