N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

C16H7BrCl2F2N2OS2 — CID 3902545

IUPACN-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1c(F)cc(F)cc1Br)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H7BrCl2F2N2OS2/c17-9-4-7(20)5-10(21)13(9)22-16(25)23-15(24)14-12(19)8-2-1-6(18)3-11(8)26-14/h1-5H,(H2,22,23,24,25)
InChIKeyCDXSJRIEPYIAKC-UHFFFAOYSA-N
MW496.19 g/mol
LogP6.38
Rot. Bonds2

About N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 3902545) has the molecular formula C16H7BrCl2F2N2OS2 and a molecular weight of 496.19 g/mol. Its IUPAC name is N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID3902545
Molecular FormulaC16H7BrCl2F2N2OS2
Molecular Weight496.19 g/mol
Exact Mass493.85
IUPAC NameN-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1c(F)cc(F)cc1Br)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H7BrCl2F2N2OS2/c17-9-4-7(20)5-10(21)13(9)22-16(25)23-15(24)14-12(19)8-2-1-6(18)3-11(8)26-14/h1-5H,(H2,22,23,24,25)
InChIKeyCDXSJRIEPYIAKC-UHFFFAOYSA-N
XLogP6.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.19
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 2112160
3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4009957
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700
3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide
CID 5025451
3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17317044
3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3396055
3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17109749
3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2265258
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114718
3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4023040
3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4927956
3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4942217

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 3902545) is N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is O=C(NC(=S)Nc1c(F)cc(F)cc1Br)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is CDXSJRIEPYIAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrCl2F2N2OS2/c17-9-4-7(20)5-10(21)13(9)22-16(25)23-15(24)14-12(19)8-2-1-6(18)3-11(8)26-14/h1-5H,(H2,22,23,24,25).
What are the key properties of N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 496.19 g/mol, XLogP of 6.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3902545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).