6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione

C16H11ClF2N2S — CID 162346251

IUPAC6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCc1ccc2c(c1Cl)C(c1c(F)cccc1F)=NCC(=S)N2
InChIInChI=1S/C16H11ClF2N2S/c1-8-5-6-11-14(15(8)17)16(20-7-12(22)21-11)13-9(18)3-2-4-10(13)19/h2-6H,7H2,1H3,(H,21,22)
InChIKeyCRINDPRJWRFHNJ-UHFFFAOYSA-N
MW336.79 g/mol
LogP4.52
Rot. Bonds1

About 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione

6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 162346251) has the molecular formula C16H11ClF2N2S and a molecular weight of 336.79 g/mol. Its IUPAC name is 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID162346251
Molecular FormulaC16H11ClF2N2S
Molecular Weight336.79 g/mol
Exact Mass336.03
IUPAC Name6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCc1ccc2c(c1Cl)C(c1c(F)cccc1F)=NCC(=S)N2
InChIInChI=1S/C16H11ClF2N2S/c1-8-5-6-11-14(15(8)17)16(20-7-12(22)21-11)13-9(18)3-2-4-10(13)19/h2-6H,7H2,1H3,(H,21,22)
InChIKeyCRINDPRJWRFHNJ-UHFFFAOYSA-N
XLogP4.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 162346324
[6-chloro-5-(2,6-difluorophenyl)-7-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine
CID 162346287
7-bromo-6-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine
CID 172737199
6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 162346313
3-chloro-1-fluoro-4-methyl-2-phenylbenzene
CID 166546525
7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 21497504
6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine
CID 175585439
8-chloro-6-propyl-5-(2-propylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 54136757
7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 162346263
5-(2-chloro-6-fluoro-3-methylphenyl)-1,3-oxazole
CID 146035109
6,7-dichloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 24788422
6,7-dichloro-5-(2,3-difluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine
CID 175560653

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 162346251) is 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione is Cc1ccc2c(c1Cl)C(c1c(F)cccc1F)=NCC(=S)N2.
What is the InChIKey of 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is CRINDPRJWRFHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N2S/c1-8-5-6-11-14(15(8)17)16(20-7-12(22)21-11)13-9(18)3-2-4-10(13)19/h2-6H,7H2,1H3,(H,21,22).
What are the key properties of 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 336.79 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 162346251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).