N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]acetamide

C14H8Cl2F3N5OS — CID 139072416

IUPACN-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1cc(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H8Cl2F3N5OS/c1-6(25)21-13(26)22-11-4-8(5-20)23-24(11)12-9(15)2-7(3-10(12)16)14(17,18)19/h2-4H,1H3,(H2,21,22,25,26)
InChIKeyFYYJLKJVXKMCJF-UHFFFAOYSA-N
MW422.22 g/mol
LogP3.90
Rot. Bonds2

About N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]acetamide

N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]acetamide (PubChem CID 139072416) has the molecular formula C14H8Cl2F3N5OS and a molecular weight of 422.22 g/mol. Its IUPAC name is N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]acetamide
PubChem CID139072416
Molecular FormulaC14H8Cl2F3N5OS
Molecular Weight422.22 g/mol
Exact Mass420.98
IUPAC NameN-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1cc(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H8Cl2F3N5OS/c1-6(25)21-13(26)22-11-4-8(5-20)23-24(11)12-9(15)2-7(3-10(12)16)14(17,18)19/h2-4H,1H3,(H2,21,22,25,26)
InChIKeyFYYJLKJVXKMCJF-UHFFFAOYSA-N
XLogP3.90
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]acetamide?
The IUPAC name of N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]acetamide (CID 139072416) is N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]acetamide.
What is the SMILES notation for N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]acetamide?
The canonical SMILES for N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]acetamide is CC(=O)NC(=S)Nc1cc(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]acetamide?
The InChIKey is FYYJLKJVXKMCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F3N5OS/c1-6(25)21-13(26)22-11-4-8(5-20)23-24(11)12-9(15)2-7(3-10(12)16)14(17,18)19/h2-4H,1H3,(H2,21,22,25,26).
What are the key properties of N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]acetamide?
N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]acetamide has a molecular weight of 422.22 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]acetamide is sourced from PubChem (CID 139072416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).