N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide

C17H16N2O3S — CID 3110495

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide
SMILESCC(Sc1ccccc1)C(=O)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O3S/c1-12(23-14-5-3-2-4-6-14)17(20)19-18-10-13-7-8-15-16(9-13)22-11-21-15/h2-10,12H,11H2,1H3,(H,19,20)
InChIKeyLUCYLOJJKLVYGL-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.05
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide

N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide (PubChem CID 3110495) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide
PubChem CID3110495
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide
SMILESCC(Sc1ccccc1)C(=O)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O3S/c1-12(23-14-5-3-2-4-6-14)17(20)19-18-10-13-7-8-15-16(9-13)22-11-21-15/h2-10,12H,11H2,1H3,(H,19,20)
InChIKeyLUCYLOJJKLVYGL-UHFFFAOYSA-N
XLogP3.05
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 98155518
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylbutanamide
CID 3442120
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide
CID 5056114
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
(2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126128248
(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide
CID 5397362
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide
CID 3678892
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-propan-2-yloxybenzamide
CID 6245447
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)sulfanylurea
CID 22299438
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 5396407
(2S)-N-[(Z)-(4-methylphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126122182
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide (CID 3110495) is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide is CC(Sc1ccccc1)C(=O)NN=Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide?
The InChIKey is LUCYLOJJKLVYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-12(23-14-5-3-2-4-6-14)17(20)19-18-10-13-7-8-15-16(9-13)22-11-21-15/h2-10,12H,11H2,1H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide has a molecular weight of 328.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide is sourced from PubChem (CID 3110495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).