4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide

C24H26N5S+ — CID 7390320

IUPAC4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide
SMILESCc1cc(C)c2cc(C#N)c(N3CCCN(C(=S)Nc4ccccc4)CC3)[nH+]c2c1
InChIInChI=1S/C24H25N5S/c1-17-13-18(2)21-15-19(16-25)23(27-22(21)14-17)28-9-6-10-29(12-11-28)24(30)26-20-7-4-3-5-8-20/h3-5,7-8,13-15H,6,9-12H2,1-2H3,(H,26,30)/p+1
InChIKeyBCRJSLGBCFZXGC-UHFFFAOYSA-O
MW416.57 g/mol
LogP4.05
Rot. Bonds2

About 4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide

4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide (PubChem CID 7390320) has the molecular formula C24H26N5S+ and a molecular weight of 416.57 g/mol. Its IUPAC name is 4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide
PubChem CID7390320
Molecular FormulaC24H26N5S+
Molecular Weight416.57 g/mol
Exact Mass416.19
IUPAC Name4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide
SMILESCc1cc(C)c2cc(C#N)c(N3CCCN(C(=S)Nc4ccccc4)CC3)[nH+]c2c1
InChIInChI=1S/C24H25N5S/c1-17-13-18(2)21-15-19(16-25)23(27-22(21)14-17)28-9-6-10-29(12-11-28)24(30)26-20-7-4-3-5-8-20/h3-5,7-8,13-15H,6,9-12H2,1-2H3,(H,26,30)/p+1
InChIKeyBCRJSLGBCFZXGC-UHFFFAOYSA-O
XLogP4.05
TPSA56.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.05
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 4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide (CID 7390320) is 4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide is Cc1cc(C)c2cc(C#N)c(N3CCCN(C(=S)Nc4ccccc4)CC3)[nH+]c2c1.
What is the InChIKey of 4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide?
The InChIKey is BCRJSLGBCFZXGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25N5S/c1-17-13-18(2)21-15-19(16-25)23(27-22(21)14-17)28-9-6-10-29(12-11-28)24(30)26-20-7-4-3-5-8-20/h3-5,7-8,13-15H,6,9-12H2,1-2H3,(H,26,30)/p+1.
What are the key properties of 4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide?
4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide has a molecular weight of 416.57 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 7390320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).