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

C18H13ClF4N4O3S — CID 4903290

IUPACN-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide
SMILESO=C(NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H13ClF4N4O3S/c19-11-12(20)14(22)16(15(23)13(11)21)25-5-7-26(8-6-25)18(31)24-17(28)9-3-1-2-4-10(9)27(29)30/h1-4H,5-8H2,(H,24,28,31)
InChIKeyWDYMQPFOTNQNGD-UHFFFAOYSA-N
MW476.84 g/mol
LogP3.64
Rot. Bonds3

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

N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide (PubChem CID 4903290) has the molecular formula C18H13ClF4N4O3S and a molecular weight of 476.84 g/mol. Its IUPAC name is N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide
PubChem CID4903290
Molecular FormulaC18H13ClF4N4O3S
Molecular Weight476.84 g/mol
Exact Mass476.03
IUPAC NameN-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide
SMILESO=C(NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H13ClF4N4O3S/c19-11-12(20)14(22)16(15(23)13(11)21)25-5-7-26(8-6-25)18(31)24-17(28)9-3-1-2-4-10(9)27(29)30/h1-4H,5-8H2,(H,24,28,31)
InChIKeyWDYMQPFOTNQNGD-UHFFFAOYSA-N
XLogP3.64
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.84
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 23097126
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
5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide
CID 21168581
N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide
CID 22782308
2-chloro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 23096988
2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906400
2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 2898617
2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide
CID 3775854
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide
CID 17334781
2-methyl-3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318254
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17334833

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide?
The IUPAC name of N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide (CID 4903290) is N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide is O=C(NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide?
The InChIKey is WDYMQPFOTNQNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N4O3S/c19-11-12(20)14(22)16(15(23)13(11)21)25-5-7-26(8-6-25)18(31)24-17(28)9-3-1-2-4-10(9)27(29)30/h1-4H,5-8H2,(H,24,28,31).
What are the key properties of N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide?
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide has a molecular weight of 476.84 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide is sourced from PubChem (CID 4903290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).