3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

C17H8Cl2F3IN2OS2 — CID 17317044

IUPAC3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(I)cc1C(F)(F)F)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C17H8Cl2F3IN2OS2/c18-7-1-3-9-12(5-7)28-14(13(9)19)15(26)25-16(27)24-11-4-2-8(23)6-10(11)17(20,21)22/h1-6H,(H2,24,25,26,27)
InChIKeyARNUDRTXMZXFKT-UHFFFAOYSA-N
MW575.20 g/mol
LogP6.96
Rot. Bonds2

About 3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 17317044) has the molecular formula C17H8Cl2F3IN2OS2 and a molecular weight of 575.20 g/mol. Its IUPAC name is 3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID17317044
Molecular FormulaC17H8Cl2F3IN2OS2
Molecular Weight575.20 g/mol
Exact Mass573.85
IUPAC Name3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(I)cc1C(F)(F)F)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C17H8Cl2F3IN2OS2/c18-7-1-3-9-12(5-7)28-14(13(9)19)15(26)25-16(27)24-11-4-2-8(23)6-10(11)17(20,21)22/h1-6H,(H2,24,25,26,27)
InChIKeyARNUDRTXMZXFKT-UHFFFAOYSA-N
XLogP6.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.20
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-dichloro-N-(2-fluoro-4-iodophenyl)-1-benzothiophene-2-carboxamide
CID 2214579
3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4009957
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114718
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700
5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3506644
N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3902545
5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3915278
3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2265258
3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide
CID 5025451
3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4023040
3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17109749

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (CID 17317044) is 3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is O=C(NC(=S)Nc1ccc(I)cc1C(F)(F)F)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ARNUDRTXMZXFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2F3IN2OS2/c18-7-1-3-9-12(5-7)28-14(13(9)19)15(26)25-16(27)24-11-4-2-8(23)6-10(11)17(20,21)22/h1-6H,(H2,24,25,26,27).
What are the key properties of 3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 575.20 g/mol, XLogP of 6.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17317044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).