methyl N'-[1,3-benzodioxol-5-yl(phenyl)methyl]carbamimidothioate

C16H16N2O2S — CID 171986260

IUPACmethyl N'-[1,3-benzodioxol-5-yl(phenyl)methyl]carbamimidothioate
SMILESCS/C(N)=N\C(c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O2S/c1-21-16(17)18-15(11-5-3-2-4-6-11)12-7-8-13-14(9-12)20-10-19-13/h2-9,15H,10H2,1H3,(H2,17,18)
InChIKeyNHBGUAQHOWRBLL-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.18
Rot. Bonds3

About methyl N'-[1,3-benzodioxol-5-yl(phenyl)methyl]carbamimidothioate

methyl N'-[1,3-benzodioxol-5-yl(phenyl)methyl]carbamimidothioate (PubChem CID 171986260) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl N'-[1,3-benzodioxol-5-yl(phenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[1,3-benzodioxol-5-yl(phenyl)methyl]carbamimidothioate
PubChem CID171986260
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Namemethyl N'-[1,3-benzodioxol-5-yl(phenyl)methyl]carbamimidothioate
SMILESCS/C(N)=N\C(c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O2S/c1-21-16(17)18-15(11-5-3-2-4-6-11)12-7-8-13-14(9-12)20-10-19-13/h2-9,15H,10H2,1H3,(H2,17,18)
InChIKeyNHBGUAQHOWRBLL-UHFFFAOYSA-N
XLogP3.18
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 14529286
methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate
CID 141036089
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
1,3-benzodioxol-5-yl-[phenyl-bis(trimethylsilyl)silyl]methanol
CID 23583843
1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-phenylethane-1,2-diamine
CID 16786557
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol
CID 134844140
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318

Frequently Asked Questions

What is the IUPAC name of methyl N'-[1,3-benzodioxol-5-yl(phenyl)methyl]carbamimidothioate?
The IUPAC name of methyl N'-[1,3-benzodioxol-5-yl(phenyl)methyl]carbamimidothioate (CID 171986260) is methyl N'-[1,3-benzodioxol-5-yl(phenyl)methyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[1,3-benzodioxol-5-yl(phenyl)methyl]carbamimidothioate?
The canonical SMILES for methyl N'-[1,3-benzodioxol-5-yl(phenyl)methyl]carbamimidothioate is CS/C(N)=N\C(c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl N'-[1,3-benzodioxol-5-yl(phenyl)methyl]carbamimidothioate?
The InChIKey is NHBGUAQHOWRBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-21-16(17)18-15(11-5-3-2-4-6-11)12-7-8-13-14(9-12)20-10-19-13/h2-9,15H,10H2,1H3,(H2,17,18).
What are the key properties of methyl N'-[1,3-benzodioxol-5-yl(phenyl)methyl]carbamimidothioate?
methyl N'-[1,3-benzodioxol-5-yl(phenyl)methyl]carbamimidothioate has a molecular weight of 300.38 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[1,3-benzodioxol-5-yl(phenyl)methyl]carbamimidothioate is sourced from PubChem (CID 171986260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).