4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6-ethyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione

C22H21Cl2N3S — CID 6712682

IUPAC4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6-ethyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCCN1CC(=Cc2ccc(Cl)cc2)C2=C(C1)C(c1ccc(Cl)cc1)NC(=S)N2
InChIInChI=1S/C22H21Cl2N3S/c1-2-27-12-16(11-14-3-7-17(23)8-4-14)21-19(13-27)20(25-22(28)26-21)15-5-9-18(24)10-6-15/h3-11,20H,2,12-13H2,1H3,(H2,25,26,28)
InChIKeyRXWPIGBFPHRQQY-UHFFFAOYSA-N
MW430.40 g/mol
LogP5.19
Rot. Bonds3

About 4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6-ethyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione

4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6-ethyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (PubChem CID 6712682) has the molecular formula C22H21Cl2N3S and a molecular weight of 430.40 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6-ethyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6-ethyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
PubChem CID6712682
Molecular FormulaC22H21Cl2N3S
Molecular Weight430.40 g/mol
Exact Mass429.08
IUPAC Name4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6-ethyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCCN1CC(=Cc2ccc(Cl)cc2)C2=C(C1)C(c1ccc(Cl)cc1)NC(=S)N2
InChIInChI=1S/C22H21Cl2N3S/c1-2-27-12-16(11-14-3-7-17(23)8-4-14)21-19(13-27)20(25-22(28)26-21)15-5-9-18(24)10-6-15/h3-11,20H,2,12-13H2,1H3,(H2,25,26,28)
InChIKeyRXWPIGBFPHRQQY-UHFFFAOYSA-N
XLogP5.19
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.40
LogP ≤ 55.19
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 4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6-ethyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6-ethyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (CID 6712682) is 4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6-ethyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6-ethyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6-ethyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is CCN1CC(=Cc2ccc(Cl)cc2)C2=C(C1)C(c1ccc(Cl)cc1)NC(=S)N2.
What is the InChIKey of 4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6-ethyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is RXWPIGBFPHRQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3S/c1-2-27-12-16(11-14-3-7-17(23)8-4-14)21-19(13-27)20(25-22(28)26-21)15-5-9-18(24)10-6-15/h3-11,20H,2,12-13H2,1H3,(H2,25,26,28).
What are the key properties of 4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6-ethyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6-ethyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 430.40 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6-ethyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 6712682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).