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

C16H12ClF4N3OS2 — CID 17334848

IUPACN-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1)c1cccs1
InChIInChI=1S/C16H12ClF4N3OS2/c17-9-10(18)12(20)14(13(21)11(9)19)23-3-5-24(6-4-23)16(26)22-15(25)8-2-1-7-27-8/h1-2,7H,3-6H2,(H,22,25,26)
InChIKeyVTZAPNQYLAOCMY-UHFFFAOYSA-N
MW437.87 g/mol
LogP3.79
Rot. Bonds2

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

N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide (PubChem CID 17334848) has the molecular formula C16H12ClF4N3OS2 and a molecular weight of 437.87 g/mol. Its IUPAC name is N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
PubChem CID17334848
Molecular FormulaC16H12ClF4N3OS2
Molecular Weight437.87 g/mol
Exact Mass437.00
IUPAC NameN-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1)c1cccs1
InChIInChI=1S/C16H12ClF4N3OS2/c17-9-10(18)12(20)14(13(21)11(9)19)23-3-5-24(6-4-23)16(26)22-15(25)8-2-1-7-27-8/h1-2,7H,3-6H2,(H,22,25,26)
InChIKeyVTZAPNQYLAOCMY-UHFFFAOYSA-N
XLogP3.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.87
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide (CID 17334848) is N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide is O=C(NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1)c1cccs1.
What is the InChIKey of N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
The InChIKey is VTZAPNQYLAOCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4N3OS2/c17-9-10(18)12(20)14(13(21)11(9)19)23-3-5-24(6-4-23)16(26)22-15(25)8-2-1-7-27-8/h1-2,7H,3-6H2,(H,22,25,26).
What are the key properties of N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide has a molecular weight of 437.87 g/mol, XLogP of 3.79, 2 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]thiophene-2-carboxamide is sourced from PubChem (CID 17334848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).