4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide

C20H18F6N4O2S — CID 2795857

IUPAC4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18F6N4O2S/c21-19(22,23)13-3-1-4-15(11-13)27-18(33)29-8-2-7-28(9-10-29)16-6-5-14(20(24,25)26)12-17(16)30(31)32/h1,3-6,11-12H,2,7-10H2,(H,27,33)
InChIKeyVLXZMFWWIIMKDR-UHFFFAOYSA-N
MW492.45 g/mol
LogP5.54
Rot. Bonds3

About 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide

4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide (PubChem CID 2795857) has the molecular formula C20H18F6N4O2S and a molecular weight of 492.45 g/mol. Its IUPAC name is 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
PubChem CID2795857
Molecular FormulaC20H18F6N4O2S
Molecular Weight492.45 g/mol
Exact Mass492.11
IUPAC Name4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18F6N4O2S/c21-19(22,23)13-3-1-4-15(11-13)27-18(33)29-8-2-7-28(9-10-29)16-6-5-14(20(24,25)26)12-17(16)30(31)32/h1,3-6,11-12H,2,7-10H2,(H,27,33)
InChIKeyVLXZMFWWIIMKDR-UHFFFAOYSA-N
XLogP5.54
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 55.54
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-nitro-4-(trifluoromethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide (CID 2795857) is 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?
The InChIKey is VLXZMFWWIIMKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N4O2S/c21-19(22,23)13-3-1-4-15(11-13)27-18(33)29-8-2-7-28(9-10-29)16-6-5-14(20(24,25)26)12-17(16)30(31)32/h1,3-6,11-12H,2,7-10H2,(H,27,33).
What are the key properties of 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?
4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide has a molecular weight of 492.45 g/mol, XLogP of 5.54, 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-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 2795857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).