N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide

C18H18F2N4O3S — CID 2927103

IUPACN-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3cccc(OC(F)F)c3)CC2)cc1
InChIInChI=1S/C18H18F2N4O3S/c19-17(20)27-16-3-1-2-13(12-16)21-18(28)23-10-8-22(9-11-23)14-4-6-15(7-5-14)24(25)26/h1-7,12,17H,8-11H2,(H,21,28)
InChIKeyOCAGNXKOIJDMDM-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.72
Rot. Bonds5

About N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide

N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide (PubChem CID 2927103) has the molecular formula C18H18F2N4O3S and a molecular weight of 408.43 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
PubChem CID2927103
Molecular FormulaC18H18F2N4O3S
Molecular Weight408.43 g/mol
Exact Mass408.11
IUPAC NameN-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3cccc(OC(F)F)c3)CC2)cc1
InChIInChI=1S/C18H18F2N4O3S/c19-17(20)27-16-3-1-2-13(12-16)21-18(28)23-10-8-22(9-11-23)14-4-6-15(7-5-14)24(25)26/h1-7,12,17H,8-11H2,(H,21,28)
InChIKeyOCAGNXKOIJDMDM-UHFFFAOYSA-N
XLogP3.72
TPSA70.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)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

N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
N-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 1080923
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706
N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1295436
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 17099339
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide
CID 56583638
N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 19654886
4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 2175797
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906400
N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 19654554

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide (CID 2927103) is N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide is O=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3cccc(OC(F)F)c3)CC2)cc1.
What is the InChIKey of N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide?
The InChIKey is OCAGNXKOIJDMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O3S/c19-17(20)27-16-3-1-2-13(12-16)21-18(28)23-10-8-22(9-11-23)14-4-6-15(7-5-14)24(25)26/h1-7,12,17H,8-11H2,(H,21,28).
What are the key properties of N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide?
N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide has a molecular weight of 408.43 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2927103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).