N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide

C23H21N3O3S2 — CID 19316322

IUPACN-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
SMILESCC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H21N3O3S2/c1-15(22(27)24-18-10-11-20-21(13-18)29-14-28-20)31-19-9-5-8-17(12-19)26-23(30)25-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,24,27)(H2,25,26,30)
InChIKeyADERWLLBAVDCPF-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.34
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide

N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide (PubChem CID 19316322) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
PubChem CID19316322
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
SMILESCC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H21N3O3S2/c1-15(22(27)24-18-10-11-20-21(13-18)29-14-28-20)31-19-9-5-8-17(12-19)26-23(30)25-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,24,27)(H2,25,26,30)
InChIKeyADERWLLBAVDCPF-UHFFFAOYSA-N
XLogP5.34
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19317185
(E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896765
6-[[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896189
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316537
2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 19316312
N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316292
N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316564
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 2591470
4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19317171
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901288
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 18905608
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316560

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide (CID 19316322) is N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide is CC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The InChIKey is ADERWLLBAVDCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-15(22(27)24-18-10-11-20-21(13-18)29-14-28-20)31-19-9-5-8-17(12-19)26-23(30)25-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,24,27)(H2,25,26,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide has a molecular weight of 451.57 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide is sourced from PubChem (CID 19316322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).