methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate

C19H20N2O4S — CID 7085105

IUPACmethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate
SMILESCOC(=O)C[C@H](NC(=S)Nc1ccc(C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O4S/c1-12-3-6-14(7-4-12)20-19(26)21-15(10-18(22)23-2)13-5-8-16-17(9-13)25-11-24-16/h3-9,15H,10-11H2,1-2H3,(H2,20,21,26)/t15-/m0/s1
InChIKeyWXYYNHANHIJQEU-HNNXBMFYSA-N
MW372.45 g/mol
LogP3.31
Rot. Bonds5

About methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate

methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate (PubChem CID 7085105) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate
PubChem CID7085105
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Namemethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate
SMILESCOC(=O)C[C@H](NC(=S)Nc1ccc(C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O4S/c1-12-3-6-14(7-4-12)20-19(26)21-15(10-18(22)23-2)13-5-8-16-17(9-13)25-11-24-16/h3-9,15H,10-11H2,1-2H3,(H2,20,21,26)/t15-/m0/s1
InChIKeyWXYYNHANHIJQEU-HNNXBMFYSA-N
XLogP3.31
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate
CID 40565105
methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate
CID 40567363
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 19649845
methyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate
CID 3661414
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 100650540
methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate
CID 16758971
methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
CID 41099386
1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea
CID 2207383
methyl 2-[1-(1,3-benzodioxol-5-yl)ethylcarbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 17268138
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate
CID 65235132
2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8588508
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216677

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate?
The IUPAC name of methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate (CID 7085105) is methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate.
What is the SMILES notation for methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate?
The canonical SMILES for methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate is COC(=O)C[C@H](NC(=S)Nc1ccc(C)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate?
The InChIKey is WXYYNHANHIJQEU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-12-3-6-14(7-4-12)20-19(26)21-15(10-18(22)23-2)13-5-8-16-17(9-13)25-11-24-16/h3-9,15H,10-11H2,1-2H3,(H2,20,21,26)/t15-/m0/s1.
What are the key properties of methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate?
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate has a molecular weight of 372.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate is sourced from PubChem (CID 7085105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).