N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbothioamide

C18H17F5N4S — CID 2795668

IUPACN-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1
InChIInChI=1S/C18H17F5N4S/c19-13-3-4-15(14(20)10-13)25-17(28)27-7-1-6-26(8-9-27)16-5-2-12(11-24-16)18(21,22)23/h2-5,10-11H,1,6-9H2,(H,25,28)
InChIKeyAGZFUQYIGOLWBU-UHFFFAOYSA-N
MW416.42 g/mol
LogP4.29
Rot. Bonds2

About N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbothioamide

N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbothioamide (PubChem CID 2795668) has the molecular formula C18H17F5N4S and a molecular weight of 416.42 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbothioamide
PubChem CID2795668
Molecular FormulaC18H17F5N4S
Molecular Weight416.42 g/mol
Exact Mass416.11
IUPAC NameN-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1
InChIInChI=1S/C18H17F5N4S/c19-13-3-4-15(14(20)10-13)25-17(28)27-7-1-6-26(8-9-27)16-5-2-12(11-24-16)18(21,22)23/h2-5,10-11H,1,6-9H2,(H,25,28)
InChIKeyAGZFUQYIGOLWBU-UHFFFAOYSA-N
XLogP4.29
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-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-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbothioamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbothioamide (CID 2795668) is N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbothioamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbothioamide is Fc1ccc(NC(=S)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1.
What is the InChIKey of N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbothioamide?
The InChIKey is AGZFUQYIGOLWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N4S/c19-13-3-4-15(14(20)10-13)25-17(28)27-7-1-6-26(8-9-27)16-5-2-12(11-24-16)18(21,22)23/h2-5,10-11H,1,6-9H2,(H,25,28).
What are the key properties of N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbothioamide?
N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbothioamide has a molecular weight of 416.42 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 2795668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).