N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C29H25N3O3S2 — CID 19316537

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C(Sc1cccc(NC(=S)Nc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C29H25N3O3S2/c33-28(30-23-14-15-25-26(19-23)35-17-16-34-25)27(20-8-3-1-4-9-20)37-24-13-7-12-22(18-24)32-29(36)31-21-10-5-2-6-11-21/h1-15,18-19,27H,16-17H2,(H,30,33)(H2,31,32,36)
InChIKeyCDAIDDLMBQZVMI-UHFFFAOYSA-N
MW527.67 g/mol
LogP6.74
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19316537) has the molecular formula C29H25N3O3S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19316537
Molecular FormulaC29H25N3O3S2
Molecular Weight527.67 g/mol
Exact Mass527.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C(Sc1cccc(NC(=S)Nc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C29H25N3O3S2/c33-28(30-23-14-15-25-26(19-23)35-17-16-34-25)27(20-8-3-1-4-9-20)37-24-13-7-12-22(18-24)32-29(36)31-21-10-5-2-6-11-21/h1-15,18-19,27H,16-17H2,(H,30,33)(H2,31,32,36)
InChIKeyCDAIDDLMBQZVMI-UHFFFAOYSA-N
XLogP6.74
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.74
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-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide
CID 18901216
(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 8896524
8-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897556
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)-2-phenylacetamide
CID 3413322
N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316322
N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316509
4-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897269
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19317185
1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
CID 2957968
N-(1H-indol-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19318063
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19316789

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19316537) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is O=C(Nc1ccc2c(c1)OCCO2)C(Sc1cccc(NC(=S)Nc2ccccc2)c1)c1ccccc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is CDAIDDLMBQZVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S2/c33-28(30-23-14-15-25-26(19-23)35-17-16-34-25)27(20-8-3-1-4-9-20)37-24-13-7-12-22(18-24)32-29(36)31-21-10-5-2-6-11-21/h1-15,18-19,27H,16-17H2,(H,30,33)(H2,31,32,36).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 527.67 g/mol, XLogP of 6.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19316537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).