4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carbothioamide

C19H19F3N4O2S — CID 2795830

IUPAC4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carbothioamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C19H19F3N4O2S/c20-19(21,22)14-7-8-16(17(13-14)26(27)28)24-9-4-10-25(12-11-24)18(29)23-15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12H2,(H,23,29)
InChIKeyUYRVBECRWRBEOK-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.52
Rot. Bonds3

About 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carbothioamide

4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carbothioamide (PubChem CID 2795830) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carbothioamide
PubChem CID2795830
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Name4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carbothioamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C19H19F3N4O2S/c20-19(21,22)14-7-8-16(17(13-14)26(27)28)24-9-4-10-25(12-11-24)18(29)23-15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12H2,(H,23,29)
InChIKeyUYRVBECRWRBEOK-UHFFFAOYSA-N
XLogP4.52
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.52
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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Related Compounds

1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 16553178
N-(4-chlorophenyl)-N'-(2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethyl)thiourea
CID 2884570
1-[2-Nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane
CID 2779425
4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
CID 2795857
N-(3-chloro-2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
CID 2795858
N-{2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl}-N'-(3-fluorophenyl)thiourea
CID 2803879
4-[(2,4-difluorophenyl)methyl]-N-(3-nitrophenyl)-1,4-diazepane-1-carbothioamide
CID 44535535
1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 2823252
N-allyl-N'-(4-methyl-2-nitrophenyl)thiourea
CID 2956489
4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carboxamide
CID 2795892
N-(4-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 2795947
1-Tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]thiourea
CID 2797802

Frequently Asked Questions

What is the IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carbothioamide (CID 2795830) is 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carbothioamide is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCN(C(=S)Nc2ccccc2)CC1.
What is the InChIKey of 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carbothioamide?
The InChIKey is UYRVBECRWRBEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c20-19(21,22)14-7-8-16(17(13-14)26(27)28)24-9-4-10-25(12-11-24)18(29)23-15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12H2,(H,23,29).
What are the key properties of 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carbothioamide?
4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carbothioamide has a molecular weight of 424.45 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 2795830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).