4-[(2,4-difluorophenyl)methyl]-N-(3-nitrophenyl)-1,4-diazepane-1-carbothioamide

C19H20F2N4O2S — CID 44535535

IUPAC4-[(2,4-difluorophenyl)methyl]-N-(3-nitrophenyl)-1,4-diazepane-1-carbothioamide
SMILESO=[N+]([O-])c1cccc(NC(=S)N2CCCN(Cc3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C19H20F2N4O2S/c20-15-6-5-14(18(21)11-15)13-23-7-2-8-24(10-9-23)19(28)22-16-3-1-4-17(12-16)25(26)27/h1,3-6,11-12H,2,7-10,13H2,(H,22,28)
InChIKeyHCZOVHTZJCSKKT-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.78
Rot. Bonds4

About 4-[(2,4-difluorophenyl)methyl]-N-(3-nitrophenyl)-1,4-diazepane-1-carbothioamide

4-[(2,4-difluorophenyl)methyl]-N-(3-nitrophenyl)-1,4-diazepane-1-carbothioamide (PubChem CID 44535535) has the molecular formula C19H20F2N4O2S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)methyl]-N-(3-nitrophenyl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)methyl]-N-(3-nitrophenyl)-1,4-diazepane-1-carbothioamide
PubChem CID44535535
Molecular FormulaC19H20F2N4O2S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name4-[(2,4-difluorophenyl)methyl]-N-(3-nitrophenyl)-1,4-diazepane-1-carbothioamide
SMILESO=[N+]([O-])c1cccc(NC(=S)N2CCCN(Cc3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C19H20F2N4O2S/c20-15-6-5-14(18(21)11-15)13-23-7-2-8-24(10-9-23)19(28)22-16-3-1-4-17(12-16)25(26)27/h1,3-6,11-12H,2,7-10,13H2,(H,22,28)
InChIKeyHCZOVHTZJCSKKT-UHFFFAOYSA-N
XLogP3.78
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)methyl]-N-(3-nitrophenyl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-[(2,4-difluorophenyl)methyl]-N-(3-nitrophenyl)-1,4-diazepane-1-carbothioamide (CID 44535535) is 4-[(2,4-difluorophenyl)methyl]-N-(3-nitrophenyl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-[(2,4-difluorophenyl)methyl]-N-(3-nitrophenyl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-[(2,4-difluorophenyl)methyl]-N-(3-nitrophenyl)-1,4-diazepane-1-carbothioamide is O=[N+]([O-])c1cccc(NC(=S)N2CCCN(Cc3ccc(F)cc3F)CC2)c1.
What is the InChIKey of 4-[(2,4-difluorophenyl)methyl]-N-(3-nitrophenyl)-1,4-diazepane-1-carbothioamide?
The InChIKey is HCZOVHTZJCSKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O2S/c20-15-6-5-14(18(21)11-15)13-23-7-2-8-24(10-9-23)19(28)22-16-3-1-4-17(12-16)25(26)27/h1,3-6,11-12H,2,7-10,13H2,(H,22,28).
What are the key properties of 4-[(2,4-difluorophenyl)methyl]-N-(3-nitrophenyl)-1,4-diazepane-1-carbothioamide?
4-[(2,4-difluorophenyl)methyl]-N-(3-nitrophenyl)-1,4-diazepane-1-carbothioamide has a molecular weight of 406.46 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)methyl]-N-(3-nitrophenyl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 44535535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).