N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide

C20H18ClF4N3O2S — CID 17334781

IUPACN-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)c1
InChIInChI=1S/C20H18ClF4N3O2S/c1-2-30-12-5-3-4-11(10-12)19(29)26-20(31)28-8-6-27(7-9-28)18-16(24)14(22)13(21)15(23)17(18)25/h3-5,10H,2,6-9H2,1H3,(H,26,29,31)
InChIKeyGEMSQZJPJSQGKM-UHFFFAOYSA-N
MW475.90 g/mol
LogP4.13
Rot. Bonds4

About N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide

N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide (PubChem CID 17334781) has the molecular formula C20H18ClF4N3O2S and a molecular weight of 475.90 g/mol. Its IUPAC name is N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide
PubChem CID17334781
Molecular FormulaC20H18ClF4N3O2S
Molecular Weight475.90 g/mol
Exact Mass475.07
IUPAC NameN-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)c1
InChIInChI=1S/C20H18ClF4N3O2S/c1-2-30-12-5-3-4-11(10-12)19(29)26-20(31)28-8-6-27(7-9-28)18-16(24)14(22)13(21)15(23)17(18)25/h3-5,10H,2,6-9H2,1H3,(H,26,29,31)
InChIKeyGEMSQZJPJSQGKM-UHFFFAOYSA-N
XLogP4.13
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.90
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide 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-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17334762
N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide
CID 4960315
N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide
CID 17174789
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide
CID 4903290
(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide
CID 17334812
(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17334813
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 54788357
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 17334222
3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17112069
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide
CID 17174821
4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4948914

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide (CID 17334781) is N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)c1.
What is the InChIKey of N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide?
The InChIKey is GEMSQZJPJSQGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4N3O2S/c1-2-30-12-5-3-4-11(10-12)19(29)26-20(31)28-8-6-27(7-9-28)18-16(24)14(22)13(21)15(23)17(18)25/h3-5,10H,2,6-9H2,1H3,(H,26,29,31).
What are the key properties of N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide?
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide has a molecular weight of 475.90 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide is sourced from PubChem (CID 17334781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).