4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide

C19H20ClF2N3OS — CID 19289683

IUPAC4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
SMILESFC(F)Oc1ccccc1NC(=S)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20ClF2N3OS/c20-15-7-5-14(6-8-15)13-24-9-11-25(12-10-24)19(27)23-16-3-1-2-4-17(16)26-18(21)22/h1-8,18H,9-13H2,(H,23,27)
InChIKeyOLEVYJSHMBAFGX-UHFFFAOYSA-N
MW411.91 g/mol
LogP4.46
Rot. Bonds5

About 4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide

4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide (PubChem CID 19289683) has the molecular formula C19H20ClF2N3OS and a molecular weight of 411.91 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
PubChem CID19289683
Molecular FormulaC19H20ClF2N3OS
Molecular Weight411.91 g/mol
Exact Mass411.10
IUPAC Name4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
SMILESFC(F)Oc1ccccc1NC(=S)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20ClF2N3OS/c20-15-7-5-14(6-8-15)13-24-9-11-25(12-10-24)19(27)23-16-3-1-2-4-17(16)26-18(21)22/h1-8,18H,9-13H2,(H,23,27)
InChIKeyOLEVYJSHMBAFGX-UHFFFAOYSA-N
XLogP4.46
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-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

Related Compounds

4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide
CID 19574253
N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574372
4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 2957065
4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19289754
N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 3447571
4-[(4-chlorophenyl)methyl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 24612351
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19574561
N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569705
N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289440
N-[2-(difluoromethoxy)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 60560740
4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide
CID 17265862

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide (CID 19289683) is 4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide is FC(F)Oc1ccccc1NC(=S)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide?
The InChIKey is OLEVYJSHMBAFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N3OS/c20-15-7-5-14(6-8-15)13-24-9-11-25(12-10-24)19(27)23-16-3-1-2-4-17(16)26-18(21)22/h1-8,18H,9-13H2,(H,23,27).
What are the key properties of 4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide?
4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide has a molecular weight of 411.91 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19289683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).