N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-2-carboxamide

C13H8ClF3N2OS2 — CID 1338312

IUPACN-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1cccs1
InChIInChI=1S/C13H8ClF3N2OS2/c14-8-4-3-7(13(15,16)17)6-9(8)18-12(21)19-11(20)10-2-1-5-22-10/h1-6H,(H2,18,19,20,21)
InChIKeyDIZIYEIDKQBBCB-UHFFFAOYSA-N
MW364.80 g/mol
LogP4.55
Rot. Bonds2

About N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-2-carboxamide

N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 1338312) has the molecular formula C13H8ClF3N2OS2 and a molecular weight of 364.80 g/mol. Its IUPAC name is N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID1338312
Molecular FormulaC13H8ClF3N2OS2
Molecular Weight364.80 g/mol
Exact Mass363.97
IUPAC NameN-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1cccs1
InChIInChI=1S/C13H8ClF3N2OS2/c14-8-4-3-7(13(15,16)17)6-9(8)18-12(21)19-11(20)10-2-1-5-22-10/h1-6H,(H2,18,19,20,21)
InChIKeyDIZIYEIDKQBBCB-UHFFFAOYSA-N
XLogP4.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 54.55
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-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-2-carboxamide (CID 1338312) is N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1cccs1.
What is the InChIKey of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is DIZIYEIDKQBBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2OS2/c14-8-4-3-7(13(15,16)17)6-9(8)18-12(21)19-11(20)10-2-1-5-22-10/h1-6H,(H2,18,19,20,21).
What are the key properties of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 364.80 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 1338312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).