N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]benzamide

C14H9ClF3N3OS — CID 1483748

IUPACN-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ncc(C(F)(F)F)cc1Cl)c1ccccc1
InChIInChI=1S/C14H9ClF3N3OS/c15-10-6-9(14(16,17)18)7-19-11(10)20-13(23)21-12(22)8-4-2-1-3-5-8/h1-7H,(H2,19,20,21,22,23)
InChIKeyNXMOFFCTMFVOOX-UHFFFAOYSA-N
MW359.76 g/mol
LogP3.88
Rot. Bonds2

About N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]benzamide

N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]benzamide (PubChem CID 1483748) has the molecular formula C14H9ClF3N3OS and a molecular weight of 359.76 g/mol. Its IUPAC name is N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]benzamide
PubChem CID1483748
Molecular FormulaC14H9ClF3N3OS
Molecular Weight359.76 g/mol
Exact Mass359.01
IUPAC NameN-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ncc(C(F)(F)F)cc1Cl)c1ccccc1
InChIInChI=1S/C14H9ClF3N3OS/c15-10-6-9(14(16,17)18)7-19-11(10)20-13(23)21-12(22)8-4-2-1-3-5-8/h1-7H,(H2,19,20,21,22,23)
InChIKeyNXMOFFCTMFVOOX-UHFFFAOYSA-N
XLogP3.88
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.76
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]benzamide?
The IUPAC name of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]benzamide (CID 1483748) is N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ncc(C(F)(F)F)cc1Cl)c1ccccc1.
What is the InChIKey of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]benzamide?
The InChIKey is NXMOFFCTMFVOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3OS/c15-10-6-9(14(16,17)18)7-19-11(10)20-13(23)21-12(22)8-4-2-1-3-5-8/h1-7H,(H2,19,20,21,22,23).
What are the key properties of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]benzamide?
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]benzamide has a molecular weight of 359.76 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]benzamide is sourced from PubChem (CID 1483748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).