2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate

C10H13N3O2S — CID 77061065

IUPAC2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCC1COc2ccccc2O1
InChIInChI=1S/C10H13N3O2S/c11-10(13-12)16-6-7-5-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6,12H2,(H2,11,13)
InChIKeyZFPMJMIBXFQTPK-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.75
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate

2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate (PubChem CID 77061065) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate
PubChem CID77061065
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCC1COc2ccccc2O1
InChIInChI=1S/C10H13N3O2S/c11-10(13-12)16-6-7-5-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6,12H2,(H2,11,13)
InChIKeyZFPMJMIBXFQTPK-UHFFFAOYSA-N
XLogP0.75
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol
CID 79683293
6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyridin-3-amine
CID 43301150
5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7472644
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole
CID 4592616
S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine
CID 89344288
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid
CID 43237423
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol
CID 66105777
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine
CID 66288234
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine
CID 106678680

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate (CID 77061065) is 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate is NN=C(N)SCC1COc2ccccc2O1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate?
The InChIKey is ZFPMJMIBXFQTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c11-10(13-12)16-6-7-5-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6,12H2,(H2,11,13).
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate?
2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate has a molecular weight of 239.30 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77061065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).