(8E)-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione

C26H30N2S2 — CID 6367988

IUPAC(8E)-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione
SMILESCC(C)c1ccc(/C=C2/CSCC3=C2NC(=S)NC3c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C26H30N2S2/c1-16(2)19-7-5-18(6-8-19)13-22-14-30-15-23-24(27-26(29)28-25(22)23)21-11-9-20(10-12-21)17(3)4/h5-13,16-17,24H,14-15H2,1-4H3,(H2,27,28,29)/b22-13-
InChIKeyVWMQARYYHFGNNJ-XKZIYDEJSA-N
MW434.67 g/mol
LogP6.54
Rot. Bonds4

About (8E)-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione

(8E)-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione (PubChem CID 6367988) has the molecular formula C26H30N2S2 and a molecular weight of 434.67 g/mol. Its IUPAC name is (8E)-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name(8E)-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione
PubChem CID6367988
Molecular FormulaC26H30N2S2
Molecular Weight434.67 g/mol
Exact Mass434.19
IUPAC Name(8E)-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione
SMILESCC(C)c1ccc(/C=C2/CSCC3=C2NC(=S)NC3c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C26H30N2S2/c1-16(2)19-7-5-18(6-8-19)13-22-14-30-15-23-24(27-26(29)28-25(22)23)21-11-9-20(10-12-21)17(3)4/h5-13,16-17,24H,14-15H2,1-4H3,(H2,27,28,29)/b22-13-
InChIKeyVWMQARYYHFGNNJ-XKZIYDEJSA-N
XLogP6.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8E)-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione?
The IUPAC name of (8E)-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione (CID 6367988) is (8E)-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for (8E)-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione?
The canonical SMILES for (8E)-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione is CC(C)c1ccc(/C=C2/CSCC3=C2NC(=S)NC3c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (8E)-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione?
The InChIKey is VWMQARYYHFGNNJ-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H30N2S2/c1-16(2)19-7-5-18(6-8-19)13-22-14-30-15-23-24(27-26(29)28-25(22)23)21-11-9-20(10-12-21)17(3)4/h5-13,16-17,24H,14-15H2,1-4H3,(H2,27,28,29)/b22-13-.
What are the key properties of (8E)-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione?
(8E)-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione has a molecular weight of 434.67 g/mol, XLogP of 6.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 6367988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).