1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide

C12H9F5N2OS — CID 115564577

IUPAC1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)CCC1
InChIInChI=1S/C12H9F5N2OS/c13-4-5(14)7(16)9(8(17)6(4)15)19-11(20)12(10(18)21)2-1-3-12/h1-3H2,(H2,18,21)(H,19,20)
InChIKeyXXBWBCJHEOSBMD-UHFFFAOYSA-N
MW324.27 g/mol
LogP2.78
Rot. Bonds3

About 1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide

1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide (PubChem CID 115564577) has the molecular formula C12H9F5N2OS and a molecular weight of 324.27 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide
PubChem CID115564577
Molecular FormulaC12H9F5N2OS
Molecular Weight324.27 g/mol
Exact Mass324.04
IUPAC Name1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)CCC1
InChIInChI=1S/C12H9F5N2OS/c13-4-5(14)7(16)9(8(17)6(4)15)19-11(20)12(10(18)21)2-1-3-12/h1-3H2,(H2,18,21)(H,19,20)
InChIKeyXXBWBCJHEOSBMD-UHFFFAOYSA-N
XLogP2.78
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide (CID 115564577) is 1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide is NC(=S)C1(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)CCC1.
What is the InChIKey of 1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide?
The InChIKey is XXBWBCJHEOSBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5N2OS/c13-4-5(14)7(16)9(8(17)6(4)15)19-11(20)12(10(18)21)2-1-3-12/h1-3H2,(H2,18,21)(H,19,20).
What are the key properties of 1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide has a molecular weight of 324.27 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 115564577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).