4-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide

C17H19F3N4OS2 — CID 3854177

IUPAC4-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide
SMILESFC(F)(F)Oc1ccc(NC(=S)N2CCCN(Cc3nccs3)CC2)cc1
InChIInChI=1S/C17H19F3N4OS2/c18-17(19,20)25-14-4-2-13(3-5-14)22-16(26)24-8-1-7-23(9-10-24)12-15-21-6-11-27-15/h2-6,11H,1,7-10,12H2,(H,22,26)
InChIKeyCHHMAHCVQZAZLF-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.95
Rot. Bonds4

About 4-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide

4-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide (PubChem CID 3854177) has the molecular formula C17H19F3N4OS2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide
PubChem CID3854177
Molecular FormulaC17H19F3N4OS2
Molecular Weight416.49 g/mol
Exact Mass416.10
IUPAC Name4-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide
SMILESFC(F)(F)Oc1ccc(NC(=S)N2CCCN(Cc3nccs3)CC2)cc1
InChIInChI=1S/C17H19F3N4OS2/c18-17(19,20)25-14-4-2-13(3-5-14)22-16(26)24-8-1-7-23(9-10-24)12-15-21-6-11-27-15/h2-6,11H,1,7-10,12H2,(H,22,26)
InChIKeyCHHMAHCVQZAZLF-UHFFFAOYSA-N
XLogP3.95
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethoxy)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 4-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide (CID 3854177) is 4-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide is FC(F)(F)Oc1ccc(NC(=S)N2CCCN(Cc3nccs3)CC2)cc1.
What is the InChIKey of 4-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide?
The InChIKey is CHHMAHCVQZAZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4OS2/c18-17(19,20)25-14-4-2-13(3-5-14)22-16(26)24-8-1-7-23(9-10-24)12-15-21-6-11-27-15/h2-6,11H,1,7-10,12H2,(H,22,26).
What are the key properties of 4-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide?
4-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide has a molecular weight of 416.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 3854177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).