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

C18H13Cl2F4N3OS — CID 17334762

IUPAC4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2F4N3OS/c19-10-3-1-9(2-4-10)17(28)25-18(29)27-7-5-26(6-8-27)16-14(23)12(21)11(20)13(22)15(16)24/h1-4H,5-8H2,(H,25,28,29)
InChIKeyLDQQPKAVOCXSSJ-UHFFFAOYSA-N
MW466.29 g/mol
LogP4.39
Rot. Bonds2

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

4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 17334762) has the molecular formula C18H13Cl2F4N3OS and a molecular weight of 466.29 g/mol. Its IUPAC name is 4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide
PubChem CID17334762
Molecular FormulaC18H13Cl2F4N3OS
Molecular Weight466.29 g/mol
Exact Mass465.01
IUPAC Name4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2F4N3OS/c19-10-3-1-9(2-4-10)17(28)25-18(29)27-7-5-26(6-8-27)16-14(23)12(21)11(20)13(22)15(16)24/h1-4H,5-8H2,(H,25,28,29)
InChIKeyLDQQPKAVOCXSSJ-UHFFFAOYSA-N
XLogP4.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.29
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide
CID 17334781
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide
CID 4903290
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17334833
(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17334813
N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide
CID 17376762
N-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 3608036
(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide
CID 17334812
2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17314165
3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17112069
(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17334856
N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide
CID 3308203
4-fluoro-N-(4-methylpiperazin-4-ium-1-carbothioyl)benzamide
CID 7573816

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide?
The IUPAC name of 4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide (CID 17334762) is 4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide is O=C(NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide?
The InChIKey is LDQQPKAVOCXSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F4N3OS/c19-10-3-1-9(2-4-10)17(28)25-18(29)27-7-5-26(6-8-27)16-14(23)12(21)11(20)13(22)15(16)24/h1-4H,5-8H2,(H,25,28,29).
What are the key properties of 4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide?
4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide has a molecular weight of 466.29 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 17334762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).