N-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

C16H9BrClFN2OS2 — CID 2112160

IUPACN-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1Br)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C16H9BrClFN2OS2/c17-10-3-1-2-4-11(10)20-16(23)21-15(22)14-13(18)9-6-5-8(19)7-12(9)24-14/h1-7H,(H2,20,21,22,23)
InChIKeyNWZDLISEVHBGOG-UHFFFAOYSA-N
MW443.75 g/mol
LogP5.58
Rot. Bonds2

About N-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

N-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 2112160) has the molecular formula C16H9BrClFN2OS2 and a molecular weight of 443.75 g/mol. Its IUPAC name is N-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID2112160
Molecular FormulaC16H9BrClFN2OS2
Molecular Weight443.75 g/mol
Exact Mass441.90
IUPAC NameN-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1Br)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C16H9BrClFN2OS2/c17-10-3-1-2-4-11(10)20-16(23)21-15(22)14-13(18)9-6-5-8(19)7-12(9)24-14/h1-7H,(H2,20,21,22,23)
InChIKeyNWZDLISEVHBGOG-UHFFFAOYSA-N
XLogP5.58
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.75
LogP ≤ 55.58
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

3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4927956
[2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2369999
N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3902545
N-(2-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 606808
3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3396055
N-(3-bromophenyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 26914051
3-chloro-N-(2,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 3424498
3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4009957
2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate
CID 7428387
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-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17109749

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (CID 2112160) is N-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is O=C(NC(=S)Nc1ccccc1Br)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of N-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is NWZDLISEVHBGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClFN2OS2/c17-10-3-1-2-4-11(10)20-16(23)21-15(22)14-13(18)9-6-5-8(19)7-12(9)24-14/h1-7H,(H2,20,21,22,23).
What are the key properties of N-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
N-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 443.75 g/mol, XLogP of 5.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)carbamothioyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2112160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).