N-(2-chlorophenyl)-4-oxo-4-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]butanamide

C18H16ClF3N4O2S — CID 2204748

IUPACN-(2-chlorophenyl)-4-oxo-4-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]butanamide
SMILESO=C(CCC(=O)Nc1ccccc1Cl)NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H16ClF3N4O2S/c19-12-6-2-4-8-14(12)23-15(27)9-10-16(28)25-26-17(29)24-13-7-3-1-5-11(13)18(20,21)22/h1-8H,9-10H2,(H,23,27)(H,25,28)(H2,24,26,29)
InChIKeyLEVMPSMMSVQIQD-UHFFFAOYSA-N
MW444.87 g/mol
LogP4.10
Rot. Bonds5

About N-(2-chlorophenyl)-4-oxo-4-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]butanamide

N-(2-chlorophenyl)-4-oxo-4-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]butanamide (PubChem CID 2204748) has the molecular formula C18H16ClF3N4O2S and a molecular weight of 444.87 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-oxo-4-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]butanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-oxo-4-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]butanamide
PubChem CID2204748
Molecular FormulaC18H16ClF3N4O2S
Molecular Weight444.87 g/mol
Exact Mass444.06
IUPAC NameN-(2-chlorophenyl)-4-oxo-4-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]butanamide
SMILESO=C(CCC(=O)Nc1ccccc1Cl)NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H16ClF3N4O2S/c19-12-6-2-4-8-14(12)23-15(27)9-10-16(28)25-26-17(29)24-13-7-3-1-5-11(13)18(20,21)22/h1-8H,9-10H2,(H,23,27)(H,25,28)(H2,24,26,29)
InChIKeyLEVMPSMMSVQIQD-UHFFFAOYSA-N
XLogP4.10
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-chlorophenyl)-4-oxo-4-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]butanamide 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-chlorophenyl)-4-oxo-4-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]butanamide?
The IUPAC name of N-(2-chlorophenyl)-4-oxo-4-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]butanamide (CID 2204748) is N-(2-chlorophenyl)-4-oxo-4-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]butanamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-oxo-4-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]butanamide?
The canonical SMILES for N-(2-chlorophenyl)-4-oxo-4-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]butanamide is O=C(CCC(=O)Nc1ccccc1Cl)NNC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-(2-chlorophenyl)-4-oxo-4-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]butanamide?
The InChIKey is LEVMPSMMSVQIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O2S/c19-12-6-2-4-8-14(12)23-15(27)9-10-16(28)25-26-17(29)24-13-7-3-1-5-11(13)18(20,21)22/h1-8H,9-10H2,(H,23,27)(H,25,28)(H2,24,26,29).
What are the key properties of N-(2-chlorophenyl)-4-oxo-4-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]butanamide?
N-(2-chlorophenyl)-4-oxo-4-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]butanamide has a molecular weight of 444.87 g/mol, XLogP of 4.10, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-oxo-4-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]butanamide is sourced from PubChem (CID 2204748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).