3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide

C19H14Cl2F5N3O2S — CID 17112069

IUPAC3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C19H14Cl2F5N3O2S/c1-31-17-9(6-8(20)7-10(17)21)18(30)27-19(32)29-4-2-28(3-5-29)16-14(25)12(23)11(22)13(24)15(16)26/h6-7H,2-5H2,1H3,(H,27,30,32)
InChIKeyDDQLWGBZRIWHTL-UHFFFAOYSA-N
MW514.30 g/mol
LogP4.53
Rot. Bonds3

About 3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide

3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 17112069) has the molecular formula C19H14Cl2F5N3O2S and a molecular weight of 514.30 g/mol. Its IUPAC name is 3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
PubChem CID17112069
Molecular FormulaC19H14Cl2F5N3O2S
Molecular Weight514.30 g/mol
Exact Mass513.01
IUPAC Name3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C19H14Cl2F5N3O2S/c1-31-17-9(6-8(20)7-10(17)21)18(30)27-19(32)29-4-2-28(3-5-29)16-14(25)12(23)11(22)13(24)15(16)26/h6-7H,2-5H2,1H3,(H,27,30,32)
InChIKeyDDQLWGBZRIWHTL-UHFFFAOYSA-N
XLogP4.53
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.30
LogP ≤ 54.53
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'}

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Related Compounds

3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 3726013
3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3939411
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17334833
2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17314165
4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17334762
3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 3333717
5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide
CID 17314197
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide
CID 17334781
methyl 4-(3,5-dichloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803307
3,5-dichloro-2-methoxy-N-methylbenzamide
CID 116827624
N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide
CID 22782308
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide
CID 4903290

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide?
The IUPAC name of 3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide (CID 17112069) is 3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide is COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1.
What is the InChIKey of 3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide?
The InChIKey is DDQLWGBZRIWHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F5N3O2S/c1-31-17-9(6-8(20)7-10(17)21)18(30)27-19(32)29-4-2-28(3-5-29)16-14(25)12(23)11(22)13(24)15(16)26/h6-7H,2-5H2,1H3,(H,27,30,32).
What are the key properties of 3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide?
3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide has a molecular weight of 514.30 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 17112069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).