4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-[3-(dimethylamino)propyl]-1,4-diazepane-1-carbothioamide

C23H32N6S — CID 24761074

IUPAC4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-[3-(dimethylamino)propyl]-1,4-diazepane-1-carbothioamide
SMILESCc1cc(C)c2cc(C#N)c(N3CCCN(C(=S)NCCCN(C)C)CC3)nc2c1
InChIInChI=1S/C23H32N6S/c1-17-13-18(2)20-15-19(16-24)22(26-21(20)14-17)28-9-6-10-29(12-11-28)23(30)25-7-5-8-27(3)4/h13-15H,5-12H2,1-4H3,(H,25,30)
InChIKeyDZGJTWCDKZSYKY-UHFFFAOYSA-N
MW424.62 g/mol
LogP3.06
Rot. Bonds5

About 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-[3-(dimethylamino)propyl]-1,4-diazepane-1-carbothioamide

4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-[3-(dimethylamino)propyl]-1,4-diazepane-1-carbothioamide (PubChem CID 24761074) has the molecular formula C23H32N6S and a molecular weight of 424.62 g/mol. Its IUPAC name is 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-[3-(dimethylamino)propyl]-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-[3-(dimethylamino)propyl]-1,4-diazepane-1-carbothioamide
PubChem CID24761074
Molecular FormulaC23H32N6S
Molecular Weight424.62 g/mol
Exact Mass424.24
IUPAC Name4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-[3-(dimethylamino)propyl]-1,4-diazepane-1-carbothioamide
SMILESCc1cc(C)c2cc(C#N)c(N3CCCN(C(=S)NCCCN(C)C)CC3)nc2c1
InChIInChI=1S/C23H32N6S/c1-17-13-18(2)20-15-19(16-24)22(26-21(20)14-17)28-9-6-10-29(12-11-28)23(30)25-7-5-8-27(3)4/h13-15H,5-12H2,1-4H3,(H,25,30)
InChIKeyDZGJTWCDKZSYKY-UHFFFAOYSA-N
XLogP3.06
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.62
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-yl)-N-[3-(dimethylamino)propyl]-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-[3-(dimethylamino)propyl]-1,4-diazepane-1-carbothioamide (CID 24761074) is 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-[3-(dimethylamino)propyl]-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-[3-(dimethylamino)propyl]-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-[3-(dimethylamino)propyl]-1,4-diazepane-1-carbothioamide is Cc1cc(C)c2cc(C#N)c(N3CCCN(C(=S)NCCCN(C)C)CC3)nc2c1.
What is the InChIKey of 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-[3-(dimethylamino)propyl]-1,4-diazepane-1-carbothioamide?
The InChIKey is DZGJTWCDKZSYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6S/c1-17-13-18(2)20-15-19(16-24)22(26-21(20)14-17)28-9-6-10-29(12-11-28)23(30)25-7-5-8-27(3)4/h13-15H,5-12H2,1-4H3,(H,25,30).
What are the key properties of 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-[3-(dimethylamino)propyl]-1,4-diazepane-1-carbothioamide?
4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-[3-(dimethylamino)propyl]-1,4-diazepane-1-carbothioamide has a molecular weight of 424.62 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-[3-(dimethylamino)propyl]-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 24761074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).