N-(2-carbamothioyl-4-fluorophenyl)-N-methylsulfonylbenzamide

C15H13FN2O3S2 — CID 54424565

IUPACN-(2-carbamothioyl-4-fluorophenyl)-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)N(C(=O)c1ccccc1)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C15H13FN2O3S2/c1-23(20,21)18(15(19)10-5-3-2-4-6-10)13-8-7-11(16)9-12(13)14(17)22/h2-9H,1H3,(H2,17,22)
InChIKeyPWRXXGIZOSYORS-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.07
Rot. Bonds4

About N-(2-carbamothioyl-4-fluorophenyl)-N-methylsulfonylbenzamide

N-(2-carbamothioyl-4-fluorophenyl)-N-methylsulfonylbenzamide (PubChem CID 54424565) has the molecular formula C15H13FN2O3S2 and a molecular weight of 352.41 g/mol. Its IUPAC name is N-(2-carbamothioyl-4-fluorophenyl)-N-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-4-fluorophenyl)-N-methylsulfonylbenzamide
PubChem CID54424565
Molecular FormulaC15H13FN2O3S2
Molecular Weight352.41 g/mol
Exact Mass352.04
IUPAC NameN-(2-carbamothioyl-4-fluorophenyl)-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)N(C(=O)c1ccccc1)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C15H13FN2O3S2/c1-23(20,21)18(15(19)10-5-3-2-4-6-10)13-8-7-11(16)9-12(13)14(17)22/h2-9H,1H3,(H2,17,22)
InChIKeyPWRXXGIZOSYORS-UHFFFAOYSA-N
XLogP2.07
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-4-fluorophenyl)-N-methylsulfonylbenzamide?
The IUPAC name of N-(2-carbamothioyl-4-fluorophenyl)-N-methylsulfonylbenzamide (CID 54424565) is N-(2-carbamothioyl-4-fluorophenyl)-N-methylsulfonylbenzamide.
What is the SMILES notation for N-(2-carbamothioyl-4-fluorophenyl)-N-methylsulfonylbenzamide?
The canonical SMILES for N-(2-carbamothioyl-4-fluorophenyl)-N-methylsulfonylbenzamide is CS(=O)(=O)N(C(=O)c1ccccc1)c1ccc(F)cc1C(N)=S.
What is the InChIKey of N-(2-carbamothioyl-4-fluorophenyl)-N-methylsulfonylbenzamide?
The InChIKey is PWRXXGIZOSYORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3S2/c1-23(20,21)18(15(19)10-5-3-2-4-6-10)13-8-7-11(16)9-12(13)14(17)22/h2-9H,1H3,(H2,17,22).
What are the key properties of N-(2-carbamothioyl-4-fluorophenyl)-N-methylsulfonylbenzamide?
N-(2-carbamothioyl-4-fluorophenyl)-N-methylsulfonylbenzamide has a molecular weight of 352.41 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioyl-4-fluorophenyl)-N-methylsulfonylbenzamide is sourced from PubChem (CID 54424565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).