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

C18H17F3N4O2S — CID 1295436

IUPACN-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C18H17F3N4O2S/c19-18(20,21)13-3-1-5-15(11-13)23-7-9-24(10-8-23)17(28)22-14-4-2-6-16(12-14)25(26)27/h1-6,11-12H,7-10H2,(H,22,28)
InChIKeySDRUSLWZTNWSPT-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.13
Rot. Bonds3

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

N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 1295436) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID1295436
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC NameN-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C18H17F3N4O2S/c19-18(20,21)13-3-1-5-15(11-13)23-7-9-24(10-8-23)17(28)22-14-4-2-6-16(12-14)25(26)27/h1-6,11-12H,7-10H2,(H,22,28)
InChIKeySDRUSLWZTNWSPT-UHFFFAOYSA-N
XLogP4.13
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.13
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'}

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Related Compounds

N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 19654886
4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654664
N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17377822
4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17312667
N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2927103
N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide
CID 4615067
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 33473802
4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 17192965
N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654969
(5-nitrothiophen-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 46489239

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 1295436) is N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is O=[N+]([O-])c1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is SDRUSLWZTNWSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c19-18(20,21)13-3-1-5-15(11-13)23-7-9-24(10-8-23)17(28)22-14-4-2-6-16(12-14)25(26)27/h1-6,11-12H,7-10H2,(H,22,28).
What are the key properties of N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 410.42 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 1295436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).