N-[[3-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

C17H11F3N2O2S2 — CID 21041833

IUPACN-[[3-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(SC(F)(F)F)c1)c1cc2ccccc2o1
InChIInChI=1S/C17H11F3N2O2S2/c18-17(19,20)26-12-6-3-5-11(9-12)21-16(25)22-15(23)14-8-10-4-1-2-7-13(10)24-14/h1-9H,(H2,21,22,23,25)
InChIKeyMZEFQHBPUXYCNF-UHFFFAOYSA-N
MW396.42 g/mol
LogP5.17
Rot. Bonds3

About N-[[3-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

N-[[3-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 21041833) has the molecular formula C17H11F3N2O2S2 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[[3-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID21041833
Molecular FormulaC17H11F3N2O2S2
Molecular Weight396.42 g/mol
Exact Mass396.02
IUPAC NameN-[[3-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(SC(F)(F)F)c1)c1cc2ccccc2o1
InChIInChI=1S/C17H11F3N2O2S2/c18-17(19,20)26-12-6-3-5-11(9-12)21-16(25)22-15(23)14-8-10-4-1-2-7-13(10)24-14/h1-9H,(H2,21,22,23,25)
InChIKeyMZEFQHBPUXYCNF-UHFFFAOYSA-N
XLogP5.17
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112122
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 21041865
N-[(9-oxofluoren-2-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 59786973
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112130
N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17315615
N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 822277
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
N-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17103113
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545

Frequently Asked Questions

What is the IUPAC name of N-[[3-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[3-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 21041833) is N-[[3-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[3-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[3-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is O=C(NC(=S)Nc1cccc(SC(F)(F)F)c1)c1cc2ccccc2o1.
What is the InChIKey of N-[[3-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is MZEFQHBPUXYCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2S2/c18-17(19,20)26-12-6-3-5-11(9-12)21-16(25)22-15(23)14-8-10-4-1-2-7-13(10)24-14/h1-9H,(H2,21,22,23,25).
What are the key properties of N-[[3-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
N-[[3-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(trifluoromethylsulfanyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21041833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).