9-chloro-7-(2-chlorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepine-2-thione

C18H11Cl2N3S — CID 13225507

IUPAC9-chloro-7-(2-chlorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepine-2-thione
SMILESS=c1ncc2c([nH]1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C18H11Cl2N3S/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)21-8-10-9-22-18(24)23-16(10)12/h1-7,9H,8H2,(H,22,23,24)
InChIKeyIEVKAJOBHSHQDN-UHFFFAOYSA-N
MW372.28 g/mol
LogP5.46
Rot. Bonds1

About 9-chloro-7-(2-chlorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepine-2-thione

9-chloro-7-(2-chlorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepine-2-thione (PubChem CID 13225507) has the molecular formula C18H11Cl2N3S and a molecular weight of 372.28 g/mol. Its IUPAC name is 9-chloro-7-(2-chlorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepine-2-thione.

Molecular Properties

Compound Name9-chloro-7-(2-chlorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepine-2-thione
PubChem CID13225507
Molecular FormulaC18H11Cl2N3S
Molecular Weight372.28 g/mol
Exact Mass371.01
IUPAC Name9-chloro-7-(2-chlorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepine-2-thione
SMILESS=c1ncc2c([nH]1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C18H11Cl2N3S/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)21-8-10-9-22-18(24)23-16(10)12/h1-7,9H,8H2,(H,22,23,24)
InChIKeyIEVKAJOBHSHQDN-UHFFFAOYSA-N
XLogP5.46
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.28
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 9-chloro-7-(2-chlorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepine-2-thione?
The IUPAC name of 9-chloro-7-(2-chlorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepine-2-thione (CID 13225507) is 9-chloro-7-(2-chlorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepine-2-thione.
What is the SMILES notation for 9-chloro-7-(2-chlorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepine-2-thione?
The canonical SMILES for 9-chloro-7-(2-chlorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepine-2-thione is S=c1ncc2c([nH]1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 9-chloro-7-(2-chlorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepine-2-thione?
The InChIKey is IEVKAJOBHSHQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N3S/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)21-8-10-9-22-18(24)23-16(10)12/h1-7,9H,8H2,(H,22,23,24).
What are the key properties of 9-chloro-7-(2-chlorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepine-2-thione?
9-chloro-7-(2-chlorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepine-2-thione has a molecular weight of 372.28 g/mol, XLogP of 5.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-chlorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepine-2-thione is sourced from PubChem (CID 13225507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).