6-(3-methylsulfanylphenyl)-1,3-bis(prop-2-enyl)pyrimidine-2,4-dione

C17H18N2O2S — CID 118949161

IUPAC6-(3-methylsulfanylphenyl)-1,3-bis(prop-2-enyl)pyrimidine-2,4-dione
SMILESC=CCn1c(-c2cccc(SC)c2)cc(=O)n(CC=C)c1=O
InChIInChI=1S/C17H18N2O2S/c1-4-9-18-15(13-7-6-8-14(11-13)22-3)12-16(20)19(10-5-2)17(18)21/h4-8,11-12H,1-2,9-10H2,3H3
InChIKeyVRNRFOJCGFIQFB-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.77
Rot. Bonds6

About 6-(3-methylsulfanylphenyl)-1,3-bis(prop-2-enyl)pyrimidine-2,4-dione

6-(3-methylsulfanylphenyl)-1,3-bis(prop-2-enyl)pyrimidine-2,4-dione (PubChem CID 118949161) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 6-(3-methylsulfanylphenyl)-1,3-bis(prop-2-enyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-methylsulfanylphenyl)-1,3-bis(prop-2-enyl)pyrimidine-2,4-dione
PubChem CID118949161
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name6-(3-methylsulfanylphenyl)-1,3-bis(prop-2-enyl)pyrimidine-2,4-dione
SMILESC=CCn1c(-c2cccc(SC)c2)cc(=O)n(CC=C)c1=O
InChIInChI=1S/C17H18N2O2S/c1-4-9-18-15(13-7-6-8-14(11-13)22-3)12-16(20)19(10-5-2)17(18)21/h4-8,11-12H,1-2,9-10H2,3H3
InChIKeyVRNRFOJCGFIQFB-UHFFFAOYSA-N
XLogP2.77
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 483493
CID 483493
CID 678777
CID 678777
CID 764990
CID 764990
CID 2330836
CID 2330836
CID 11623649
CID 11623649
CID 27874591
CID 27874591
CID 46985325
CID 46985325
CID 604958
CID 604958
CID 118949135
CID 118949135
CID 118949287
CID 118949287
CID 129780414
CID 129780414
CID 138976212
CID 138976212

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylsulfanylphenyl)-1,3-bis(prop-2-enyl)pyrimidine-2,4-dione?
The IUPAC name of 6-(3-methylsulfanylphenyl)-1,3-bis(prop-2-enyl)pyrimidine-2,4-dione (CID 118949161) is 6-(3-methylsulfanylphenyl)-1,3-bis(prop-2-enyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-methylsulfanylphenyl)-1,3-bis(prop-2-enyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-methylsulfanylphenyl)-1,3-bis(prop-2-enyl)pyrimidine-2,4-dione is C=CCn1c(-c2cccc(SC)c2)cc(=O)n(CC=C)c1=O.
What is the InChIKey of 6-(3-methylsulfanylphenyl)-1,3-bis(prop-2-enyl)pyrimidine-2,4-dione?
The InChIKey is VRNRFOJCGFIQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-4-9-18-15(13-7-6-8-14(11-13)22-3)12-16(20)19(10-5-2)17(18)21/h4-8,11-12H,1-2,9-10H2,3H3.
What are the key properties of 6-(3-methylsulfanylphenyl)-1,3-bis(prop-2-enyl)pyrimidine-2,4-dione?
6-(3-methylsulfanylphenyl)-1,3-bis(prop-2-enyl)pyrimidine-2,4-dione has a molecular weight of 314.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylsulfanylphenyl)-1,3-bis(prop-2-enyl)pyrimidine-2,4-dione is sourced from PubChem (CID 118949161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).