N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide

C22H13ClFN3O3S — CID 4626816

IUPACN-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccccc1F
InChIInChI=1S/C22H13ClFN3O3S/c23-16-11-12(27-20(29)13-5-1-2-6-14(13)21(27)30)9-10-18(16)25-22(31)26-19(28)15-7-3-4-8-17(15)24/h1-11H,(H2,25,26,28,31)
InChIKeyMAGWQOMXXYEJIB-UHFFFAOYSA-N
MW453.88 g/mol
LogP4.41
Rot. Bonds3

About N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide

N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide (PubChem CID 4626816) has the molecular formula C22H13ClFN3O3S and a molecular weight of 453.88 g/mol. Its IUPAC name is N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
PubChem CID4626816
Molecular FormulaC22H13ClFN3O3S
Molecular Weight453.88 g/mol
Exact Mass453.04
IUPAC NameN-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccccc1F
InChIInChI=1S/C22H13ClFN3O3S/c23-16-11-12(27-20(29)13-5-1-2-6-14(13)21(27)30)9-10-18(16)25-22(31)26-19(28)15-7-3-4-8-17(15)24/h1-11H,(H2,25,26,28,31)
InChIKeyMAGWQOMXXYEJIB-UHFFFAOYSA-N
XLogP4.41
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 3519827
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3519498
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 4627710
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 3525131
N-[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]naphthalene-1-carboxamide
CID 5153626
3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide
CID 3524960
2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide
CID 4627474
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4627245
2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide
CID 4627699
4-tert-butyl-N-[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide
CID 4628171
2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 1048232
2-chloro-N-[(2-fluoro-4-iodophenyl)carbamothioyl]benzamide
CID 22780153

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide (CID 4626816) is N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide is O=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccccc1F.
What is the InChIKey of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide?
The InChIKey is MAGWQOMXXYEJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3O3S/c23-16-11-12(27-20(29)13-5-1-2-6-14(13)21(27)30)9-10-18(16)25-22(31)26-19(28)15-7-3-4-8-17(15)24/h1-11H,(H2,25,26,28,31).
What are the key properties of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide?
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide has a molecular weight of 453.88 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide is sourced from PubChem (CID 4626816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).