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

C22H15Cl2N5S — CID 10479006

IUPAC7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3cc(Cl)c(Cl)cc3NC(=S)C2)cc1
InChIInChI=1S/C22H15Cl2N5S/c1-12-26-20-11-25-7-6-21(20)29(12)14-4-2-13(3-5-14)17-10-22(30)28-19-9-16(24)15(23)8-18(19)27-17/h2-9,11H,10H2,1H3,(H,28,30)
InChIKeyXGGMIFIFZUUOFF-UHFFFAOYSA-N
MW452.37 g/mol
LogP6.30
Rot. Bonds2

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

7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione (PubChem CID 10479006) has the molecular formula C22H15Cl2N5S and a molecular weight of 452.37 g/mol. Its IUPAC name is 7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione.

Molecular Properties

Compound Name7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione
PubChem CID10479006
Molecular FormulaC22H15Cl2N5S
Molecular Weight452.37 g/mol
Exact Mass451.04
IUPAC Name7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3cc(Cl)c(Cl)cc3NC(=S)C2)cc1
InChIInChI=1S/C22H15Cl2N5S/c1-12-26-20-11-25-7-6-21(20)29(12)14-4-2-13(3-5-14)17-10-22(30)28-19-9-16(24)15(23)8-18(19)27-17/h2-9,11H,10H2,1H3,(H,28,30)
InChIKeyXGGMIFIFZUUOFF-UHFFFAOYSA-N
XLogP6.30
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.37
LogP ≤ 56.30
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-dichloro-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-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione (CID 10479006) is 7,8-dichloro-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-dichloro-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-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione is Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(Cl)c(Cl)cc3NC(=S)C2)cc1.
What is the InChIKey of 7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione?
The InChIKey is XGGMIFIFZUUOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N5S/c1-12-26-20-11-25-7-6-21(20)29(12)14-4-2-13(3-5-14)17-10-22(30)28-19-9-16(24)15(23)8-18(19)27-17/h2-9,11H,10H2,1H3,(H,28,30).
What are the key properties of 7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione?
7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione has a molecular weight of 452.37 g/mol, XLogP of 6.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepine-2-thione is sourced from PubChem (CID 10479006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).