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

C21H23F3N4O2S — CID 2795854

IUPACN-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(C)c1
InChIInChI=1S/C21H23F3N4O2S/c1-14-4-6-17(15(2)12-14)25-20(31)27-9-3-8-26(10-11-27)18-7-5-16(21(22,23)24)13-19(18)28(29)30/h4-7,12-13H,3,8-11H2,1-2H3,(H,25,31)
InChIKeyPIANWRKUGKDQEN-UHFFFAOYSA-N
MW452.50 g/mol
LogP5.14
Rot. Bonds3

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

N-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide (PubChem CID 2795854) has the molecular formula C21H23F3N4O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
PubChem CID2795854
Molecular FormulaC21H23F3N4O2S
Molecular Weight452.50 g/mol
Exact Mass452.15
IUPAC NameN-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(C)c1
InChIInChI=1S/C21H23F3N4O2S/c1-14-4-6-17(15(2)12-14)25-20(31)27-9-3-8-26(10-11-27)18-7-5-16(21(22,23)24)13-19(18)28(29)30/h4-7,12-13H,3,8-11H2,1-2H3,(H,25,31)
InChIKeyPIANWRKUGKDQEN-UHFFFAOYSA-N
XLogP5.14
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.14
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-dimethylphenyl)-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-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide (CID 2795854) is N-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide is Cc1ccc(NC(=S)N2CCCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?
The InChIKey is PIANWRKUGKDQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2S/c1-14-4-6-17(15(2)12-14)25-20(31)27-9-3-8-26(10-11-27)18-7-5-16(21(22,23)24)13-19(18)28(29)30/h4-7,12-13H,3,8-11H2,1-2H3,(H,25,31).
What are the key properties of N-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?
N-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide has a molecular weight of 452.50 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 2795854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).