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

C19H17Cl2F3N4O2S — CID 2795886

IUPACN-(2,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C19H17Cl2F3N4O2S/c20-13-3-4-15(14(21)11-13)25-18(31)27-7-1-6-26(8-9-27)16-5-2-12(19(22,23)24)10-17(16)28(29)30/h2-5,10-11H,1,6-9H2,(H,25,31)
InChIKeyPJEDXROGEYIPBQ-UHFFFAOYSA-N
MW493.34 g/mol
LogP5.83
Rot. Bonds3

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

N-(2,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide (PubChem CID 2795886) has the molecular formula C19H17Cl2F3N4O2S and a molecular weight of 493.34 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
PubChem CID2795886
Molecular FormulaC19H17Cl2F3N4O2S
Molecular Weight493.34 g/mol
Exact Mass492.04
IUPAC NameN-(2,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C19H17Cl2F3N4O2S/c20-13-3-4-15(14(21)11-13)25-18(31)27-7-1-6-26(8-9-27)16-5-2-12(19(22,23)24)10-17(16)28(29)30/h2-5,10-11H,1,6-9H2,(H,25,31)
InChIKeyPJEDXROGEYIPBQ-UHFFFAOYSA-N
XLogP5.83
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.34
LogP ≤ 55.83
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'}

Analyze N-(2,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?
The IUPAC name of N-(2,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide (CID 2795886) is N-(2,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of N-(2,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?
The InChIKey is PJEDXROGEYIPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N4O2S/c20-13-3-4-15(14(21)11-13)25-18(31)27-7-1-6-26(8-9-27)16-5-2-12(19(22,23)24)10-17(16)28(29)30/h2-5,10-11H,1,6-9H2,(H,25,31).
What are the key properties of N-(2,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?
N-(2,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide has a molecular weight of 493.34 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 2795886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).