7,8-dimethyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione

C24H21N5S — CID 10024618

IUPAC7,8-dimethyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione
SMILESCc1cc2c(cc1C)NC(=S)CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=N2
InChIInChI=1S/C24H21N5S/c1-14-10-20-21(11-15(14)2)28-24(30)12-19(27-20)17-4-6-18(7-5-17)29-16(3)26-22-13-25-9-8-23(22)29/h4-11,13H,12H2,1-3H3,(H,28,30)
InChIKeyIHEKHWWUUMNZCX-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.61
Rot. Bonds2

About 7,8-dimethyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione

7,8-dimethyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione (PubChem CID 10024618) has the molecular formula C24H21N5S and a molecular weight of 411.53 g/mol. Its IUPAC name is 7,8-dimethyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione.

Molecular Properties

Compound Name7,8-dimethyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione
PubChem CID10024618
Molecular FormulaC24H21N5S
Molecular Weight411.53 g/mol
Exact Mass411.15
IUPAC Name7,8-dimethyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione
SMILESCc1cc2c(cc1C)NC(=S)CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=N2
InChIInChI=1S/C24H21N5S/c1-14-10-20-21(11-15(14)2)28-24(30)12-19(27-20)17-4-6-18(7-5-17)29-16(3)26-22-13-25-9-8-23(22)29/h4-11,13H,12H2,1-3H3,(H,28,30)
InChIKeyIHEKHWWUUMNZCX-UHFFFAOYSA-N
XLogP5.61
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
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 7,8-dimethyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione?
The IUPAC name of 7,8-dimethyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione (CID 10024618) is 7,8-dimethyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione.
What is the SMILES notation for 7,8-dimethyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione?
The canonical SMILES for 7,8-dimethyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione is Cc1cc2c(cc1C)NC(=S)CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=N2.
What is the InChIKey of 7,8-dimethyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione?
The InChIKey is IHEKHWWUUMNZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5S/c1-14-10-20-21(11-15(14)2)28-24(30)12-19(27-20)17-4-6-18(7-5-17)29-16(3)26-22-13-25-9-8-23(22)29/h4-11,13H,12H2,1-3H3,(H,28,30).
What are the key properties of 7,8-dimethyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione?
7,8-dimethyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione has a molecular weight of 411.53 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione is sourced from PubChem (CID 10024618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).