3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbothioamide

C21H15FN4OS — CID 87937419

IUPAC3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1C1=Nc2ccc(-c3ccc(F)cc3)cc2NC(=O)C1
InChIInChI=1S/C21H15FN4OS/c22-14-6-3-12(4-7-14)13-5-8-16-18(10-13)26-19(27)11-17(25-16)15-2-1-9-24-20(15)21(23)28/h1-10H,11H2,(H2,23,28)(H,26,27)
InChIKeyOLQWLJJSEZKMNO-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.98
Rot. Bonds3

About 3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbothioamide

3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbothioamide (PubChem CID 87937419) has the molecular formula C21H15FN4OS and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbothioamide
PubChem CID87937419
Molecular FormulaC21H15FN4OS
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1C1=Nc2ccc(-c3ccc(F)cc3)cc2NC(=O)C1
InChIInChI=1S/C21H15FN4OS/c22-14-6-3-12(4-7-14)13-5-8-16-18(10-13)26-19(27)11-17(25-16)15-2-1-9-24-20(15)21(23)28/h1-10H,11H2,(H2,23,28)(H,26,27)
InChIKeyOLQWLJJSEZKMNO-UHFFFAOYSA-N
XLogP3.98
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 135768198
8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317818
4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 118577234
2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile
CID 91410445
8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 118586577
8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317433
2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22224886
4-(2-hydroxyphenyl)-8-methyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 135453908
3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224626
3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224678
4-(2-hydroxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 3741669
4-(3-chlorothiophen-2-yl)-8-pyridin-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22224653

Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbothioamide?
The IUPAC name of 3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbothioamide (CID 87937419) is 3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbothioamide is NC(=S)c1ncccc1C1=Nc2ccc(-c3ccc(F)cc3)cc2NC(=O)C1.
What is the InChIKey of 3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbothioamide?
The InChIKey is OLQWLJJSEZKMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4OS/c22-14-6-3-12(4-7-14)13-5-8-16-18(10-13)26-19(27)11-17(25-16)15-2-1-9-24-20(15)21(23)28/h1-10H,11H2,(H2,23,28)(H,26,27).
What are the key properties of 3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbothioamide?
3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbothioamide has a molecular weight of 390.44 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbothioamide is sourced from PubChem (CID 87937419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).