7,7-dimethyl-2-phenyl-1-prop-2-enyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione

C18H20N2OS — CID 942713

IUPAC7,7-dimethyl-2-phenyl-1-prop-2-enyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
SMILESC=CCn1c(-c2ccccc2)nc(=S)c2c1CC(C)(C)OC2
InChIInChI=1S/C18H20N2OS/c1-4-10-20-15-11-18(2,3)21-12-14(15)17(22)19-16(20)13-8-6-5-7-9-13/h4-9H,1,10-12H2,2-3H3
InChIKeyNGUXZMLQUVIRLE-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.32
Rot. Bonds3

About 7,7-dimethyl-2-phenyl-1-prop-2-enyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione

7,7-dimethyl-2-phenyl-1-prop-2-enyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione (PubChem CID 942713) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 7,7-dimethyl-2-phenyl-1-prop-2-enyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name7,7-dimethyl-2-phenyl-1-prop-2-enyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
PubChem CID942713
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name7,7-dimethyl-2-phenyl-1-prop-2-enyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
SMILESC=CCn1c(-c2ccccc2)nc(=S)c2c1CC(C)(C)OC2
InChIInChI=1S/C18H20N2OS/c1-4-10-20-15-11-18(2,3)21-12-14(15)17(22)19-16(20)13-8-6-5-7-9-13/h4-9H,1,10-12H2,2-3H3
InChIKeyNGUXZMLQUVIRLE-UHFFFAOYSA-N
XLogP4.32
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-phenyl-1-prop-2-enyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The IUPAC name of 7,7-dimethyl-2-phenyl-1-prop-2-enyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione (CID 942713) is 7,7-dimethyl-2-phenyl-1-prop-2-enyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 7,7-dimethyl-2-phenyl-1-prop-2-enyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 7,7-dimethyl-2-phenyl-1-prop-2-enyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione is C=CCn1c(-c2ccccc2)nc(=S)c2c1CC(C)(C)OC2.
What is the InChIKey of 7,7-dimethyl-2-phenyl-1-prop-2-enyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The InChIKey is NGUXZMLQUVIRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-4-10-20-15-11-18(2,3)21-12-14(15)17(22)19-16(20)13-8-6-5-7-9-13/h4-9H,1,10-12H2,2-3H3.
What are the key properties of 7,7-dimethyl-2-phenyl-1-prop-2-enyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
7,7-dimethyl-2-phenyl-1-prop-2-enyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione has a molecular weight of 312.44 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-phenyl-1-prop-2-enyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 942713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).