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

C16H11ClF2N2S — CID 21497504

IUPAC7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCC1N=C(c2c(F)cccc2F)c2cc(Cl)ccc2NC1=S
InChIInChI=1S/C16H11ClF2N2S/c1-8-16(22)21-13-6-5-9(17)7-10(13)15(20-8)14-11(18)3-2-4-12(14)19/h2-8H,1H3,(H,21,22)
InChIKeyQFFBFOGDUGTCPV-UHFFFAOYSA-N
MW336.79 g/mol
LogP4.60
Rot. Bonds1

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

7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione (PubChem CID 21497504) has the molecular formula C16H11ClF2N2S and a molecular weight of 336.79 g/mol. Its IUPAC name is 7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione.

Molecular Properties

Compound Name7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
PubChem CID21497504
Molecular FormulaC16H11ClF2N2S
Molecular Weight336.79 g/mol
Exact Mass336.03
IUPAC Name7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
SMILESCC1N=C(c2c(F)cccc2F)c2cc(Cl)ccc2NC1=S
InChIInChI=1S/C16H11ClF2N2S/c1-8-16(22)21-13-6-5-9(17)7-10(13)15(20-8)14-11(18)3-2-4-12(14)19/h2-8H,1H3,(H,21,22)
InChIKeyQFFBFOGDUGTCPV-UHFFFAOYSA-N
XLogP4.60
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 ≤ 54.60
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

5-(3-chlorophenyl)-3,6,8-trimethyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 19865757
(3S)-7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 3032960
(3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414044
3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139413985
7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414026
3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414162
7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475879
7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475788
[7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine
CID 70083766
7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15556523
7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;molecular hydrogen
CID 159104531
(3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 175857059

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The IUPAC name of 7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione (CID 21497504) is 7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione.
What is the SMILES notation for 7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The canonical SMILES for 7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione is CC1N=C(c2c(F)cccc2F)c2cc(Cl)ccc2NC1=S.
What is the InChIKey of 7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
The InChIKey is QFFBFOGDUGTCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N2S/c1-8-16(22)21-13-6-5-9(17)7-10(13)15(20-8)14-11(18)3-2-4-12(14)19/h2-8H,1H3,(H,21,22).
What are the key properties of 7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione?
7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione has a molecular weight of 336.79 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione is sourced from PubChem (CID 21497504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).