N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide

C22H18FN3O3S — CID 15955548

IUPACN-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1)c1ccccc1F
InChIInChI=1S/C22H18FN3O3S/c23-18-4-2-1-3-17(18)21(27)25-15-6-8-16(9-7-15)26-22(30)24-12-14-5-10-19-20(11-14)29-13-28-19/h1-11H,12-13H2,(H,25,27)(H2,24,26,30)
InChIKeyXCFJHUUAFAFTND-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.29
Rot. Bonds5

About N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide

N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide (PubChem CID 15955548) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide
PubChem CID15955548
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC NameN-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1)c1ccccc1F
InChIInChI=1S/C22H18FN3O3S/c23-18-4-2-1-3-17(18)21(27)25-15-6-8-16(9-7-15)26-22(30)24-12-14-5-10-19-20(11-14)29-13-28-19/h1-11H,12-13H2,(H,25,27)(H2,24,26,30)
InChIKeyXCFJHUUAFAFTND-UHFFFAOYSA-N
XLogP4.29
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955540
N-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955562
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-fluorophenyl)methylideneamino]thiourea
CID 9213336
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide
CID 888685
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
CID 2193473
N-[4-[[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
CID 166205185
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide (CID 15955548) is N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide is O=C(Nc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1)c1ccccc1F.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide?
The InChIKey is XCFJHUUAFAFTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c23-18-4-2-1-3-17(18)21(27)25-15-6-8-16(9-7-15)26-22(30)24-12-14-5-10-19-20(11-14)29-13-28-19/h1-11H,12-13H2,(H,25,27)(H2,24,26,30).
What are the key properties of N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide?
N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide has a molecular weight of 423.47 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide is sourced from PubChem (CID 15955548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).