(2S)-2-[1,3-benzodioxol-5-ylmethylcarbamothioyl(ethyl)amino]-N-(4-methylphenyl)propanamide

C21H25N3O3S — CID 8786715

IUPAC(2S)-2-[1,3-benzodioxol-5-ylmethylcarbamothioyl(ethyl)amino]-N-(4-methylphenyl)propanamide
SMILESCCN(C(=S)NCc1ccc2c(c1)OCO2)[C@@H](C)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H25N3O3S/c1-4-24(15(3)20(25)23-17-8-5-14(2)6-9-17)21(28)22-12-16-7-10-18-19(11-16)27-13-26-18/h5-11,15H,4,12-13H2,1-3H3,(H,22,28)(H,23,25)/t15-/m0/s1
InChIKeyXEAXNIPVASAOFS-HNNXBMFYSA-N
MW399.52 g/mol
LogP3.45
Rot. Bonds6

About (2S)-2-[1,3-benzodioxol-5-ylmethylcarbamothioyl(ethyl)amino]-N-(4-methylphenyl)propanamide

(2S)-2-[1,3-benzodioxol-5-ylmethylcarbamothioyl(ethyl)amino]-N-(4-methylphenyl)propanamide (PubChem CID 8786715) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is (2S)-2-[1,3-benzodioxol-5-ylmethylcarbamothioyl(ethyl)amino]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1,3-benzodioxol-5-ylmethylcarbamothioyl(ethyl)amino]-N-(4-methylphenyl)propanamide
PubChem CID8786715
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name(2S)-2-[1,3-benzodioxol-5-ylmethylcarbamothioyl(ethyl)amino]-N-(4-methylphenyl)propanamide
SMILESCCN(C(=S)NCc1ccc2c(c1)OCO2)[C@@H](C)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H25N3O3S/c1-4-24(15(3)20(25)23-17-8-5-14(2)6-9-17)21(28)22-12-16-7-10-18-19(11-16)27-13-26-18/h5-11,15H,4,12-13H2,1-3H3,(H,22,28)(H,23,25)/t15-/m0/s1
InChIKeyXEAXNIPVASAOFS-HNNXBMFYSA-N
XLogP3.45
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
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 (2S)-2-[1,3-benzodioxol-5-ylmethylcarbamothioyl(ethyl)amino]-N-(4-methylphenyl)propanamide?
The IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethylcarbamothioyl(ethyl)amino]-N-(4-methylphenyl)propanamide (CID 8786715) is (2S)-2-[1,3-benzodioxol-5-ylmethylcarbamothioyl(ethyl)amino]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[1,3-benzodioxol-5-ylmethylcarbamothioyl(ethyl)amino]-N-(4-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-[1,3-benzodioxol-5-ylmethylcarbamothioyl(ethyl)amino]-N-(4-methylphenyl)propanamide is CCN(C(=S)NCc1ccc2c(c1)OCO2)[C@@H](C)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[1,3-benzodioxol-5-ylmethylcarbamothioyl(ethyl)amino]-N-(4-methylphenyl)propanamide?
The InChIKey is XEAXNIPVASAOFS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-4-24(15(3)20(25)23-17-8-5-14(2)6-9-17)21(28)22-12-16-7-10-18-19(11-16)27-13-26-18/h5-11,15H,4,12-13H2,1-3H3,(H,22,28)(H,23,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[1,3-benzodioxol-5-ylmethylcarbamothioyl(ethyl)amino]-N-(4-methylphenyl)propanamide?
(2S)-2-[1,3-benzodioxol-5-ylmethylcarbamothioyl(ethyl)amino]-N-(4-methylphenyl)propanamide has a molecular weight of 399.52 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1,3-benzodioxol-5-ylmethylcarbamothioyl(ethyl)amino]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 8786715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).