N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C19H15ClF6N4O2S — CID 4317401

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(C(=S)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C19H15ClF6N4O2S/c20-13-3-1-11(18(21,22)23)9-14(13)27-17(33)29-7-5-28(6-8-29)15-4-2-12(19(24,25)26)10-16(15)30(31)32/h1-4,9-10H,5-8H2,(H,27,33)
InChIKeyXSMHEQLRUOPJJF-UHFFFAOYSA-N
MW512.86 g/mol
LogP5.80
Rot. Bonds3

About N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 4317401) has the molecular formula C19H15ClF6N4O2S and a molecular weight of 512.86 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID4317401
Molecular FormulaC19H15ClF6N4O2S
Molecular Weight512.86 g/mol
Exact Mass512.05
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(C(=S)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C19H15ClF6N4O2S/c20-13-3-1-11(18(21,22)23)9-14(13)27-17(33)29-7-5-28(6-8-29)15-4-2-12(19(24,25)26)10-16(15)30(31)32/h1-4,9-10H,5-8H2,(H,27,33)
InChIKeyXSMHEQLRUOPJJF-UHFFFAOYSA-N
XLogP5.80
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.86
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)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

N-(4-chlorophenyl)-N'-(2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethyl)thiourea
CID 2884570
4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
CID 2795857
N-(3-chloro-2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
CID 2795858
N-(4-chlorobenzyl)-4-(4-nitrophenyl)-1-piperazinecarbothioamide
CID 2957852
1-[2-[2-Nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylthiourea
CID 2728294
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 2922047
N-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 3657159
N-(p-chlorobenzyl)-2-nitro-4-trifluoromethylaniline
CID 19023733
N-(2,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
CID 2795886
1-(4-Chlorobenzyl)-3-(4-fluoro-2-nitrophenyl)thiourea
CID 2955388
1-(3-Chloro-4-fluorophenyl)-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]thiourea
CID 3686571
3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide
CID 4362769

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 4317401) is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(C(=S)Nc2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is XSMHEQLRUOPJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF6N4O2S/c20-13-3-1-11(18(21,22)23)9-14(13)27-17(33)29-7-5-28(6-8-29)15-4-2-12(19(24,25)26)10-16(15)30(31)32/h1-4,9-10H,5-8H2,(H,27,33).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 512.86 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 4317401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).