9-chloro-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

C23H23Cl2N5S — CID 56945271

IUPAC9-chloro-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
SMILESCN(C)CCCc1cc(Cl)cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIInChI=1S/C23H23Cl2N5S/c1-30(2)7-3-4-14-8-17(25)11-18(9-14)27-23-26-13-15-10-21(31)28-20-12-16(24)5-6-19(20)22(15)29-23/h5-6,8-9,11-13H,3-4,7,10H2,1-2H3,(H,28,31)(H,26,27,29)
InChIKeyWPYKLBCLPYHTFI-UHFFFAOYSA-N
MW472.45 g/mol
LogP5.98
Rot. Bonds6

About 9-chloro-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

9-chloro-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 56945271) has the molecular formula C23H23Cl2N5S and a molecular weight of 472.45 g/mol. Its IUPAC name is 9-chloro-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

Compound Name9-chloro-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
PubChem CID56945271
Molecular FormulaC23H23Cl2N5S
Molecular Weight472.45 g/mol
Exact Mass471.11
IUPAC Name9-chloro-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
SMILESCN(C)CCCc1cc(Cl)cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIInChI=1S/C23H23Cl2N5S/c1-30(2)7-3-4-14-8-17(25)11-18(9-14)27-23-26-13-15-10-21(31)28-20-12-16(24)5-6-19(20)22(15)29-23/h5-6,8-9,11-13H,3-4,7,10H2,1-2H3,(H,28,31)(H,26,27,29)
InChIKeyWPYKLBCLPYHTFI-UHFFFAOYSA-N
XLogP5.98
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The IUPAC name of 9-chloro-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 56945271) is 9-chloro-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.
What is the SMILES notation for 9-chloro-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The canonical SMILES for 9-chloro-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is CN(C)CCCc1cc(Cl)cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1.
What is the InChIKey of 9-chloro-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The InChIKey is WPYKLBCLPYHTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5S/c1-30(2)7-3-4-14-8-17(25)11-18(9-14)27-23-26-13-15-10-21(31)28-20-12-16(24)5-6-19(20)22(15)29-23/h5-6,8-9,11-13H,3-4,7,10H2,1-2H3,(H,28,31)(H,26,27,29).
What are the key properties of 9-chloro-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
9-chloro-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 472.45 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 56945271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).