[6-(dimethylamino)-1,3-benzodioxol-5-yl] carbamimidothioate

C10H13N3O2S — CID 167039715

IUPAC[6-(dimethylamino)-1,3-benzodioxol-5-yl] carbamimidothioate
SMILES[H]/N=C(\N)Sc1cc2c(cc1N(C)C)OCO2
InChIInChI=1S/C10H13N3O2S/c1-13(2)6-3-7-8(15-5-14-7)4-9(6)16-10(11)12/h3-4H,5H2,1-2H3,(H3,11,12)
InChIKeyOMKKQQZDSFAPAD-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.47
Rot. Bonds2

About [6-(dimethylamino)-1,3-benzodioxol-5-yl] carbamimidothioate

[6-(dimethylamino)-1,3-benzodioxol-5-yl] carbamimidothioate (PubChem CID 167039715) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is [6-(dimethylamino)-1,3-benzodioxol-5-yl] carbamimidothioate.

Molecular Properties

Compound Name[6-(dimethylamino)-1,3-benzodioxol-5-yl] carbamimidothioate
PubChem CID167039715
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name[6-(dimethylamino)-1,3-benzodioxol-5-yl] carbamimidothioate
SMILES[H]/N=C(\N)Sc1cc2c(cc1N(C)C)OCO2
InChIInChI=1S/C10H13N3O2S/c1-13(2)6-3-7-8(15-5-14-7)4-9(6)16-10(11)12/h3-4H,5H2,1-2H3,(H3,11,12)
InChIKeyOMKKQQZDSFAPAD-UHFFFAOYSA-N
XLogP1.47
TPSA71.57 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 ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-ylsulfanyl carbamimidothioate
CID 129154796
(2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide
CID 68874096
6-[[5-(2-aminoethyl)-10-ethyl-12-imino-6-methyl-2,8-diazabicyclo[5.5.0]dodeca-1(7),2,8-trien-3-yl]sulfanyl]-N,N-dimethyl-1,3-benzodioxol-5-amine
CID 123762502
5-methoxy-6-methylsulfanyl-1,3-benzodioxole
CID 123594562
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 14529286
(3,6-dihydroxy-2,4-dimethylphenyl) carbamimidothioate
CID 45093245
1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115196459
[2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride
CID 21120044
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
(3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide
CID 67542569
2-N-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 117039946
2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide
CID 43403044

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-1,3-benzodioxol-5-yl] carbamimidothioate?
The IUPAC name of [6-(dimethylamino)-1,3-benzodioxol-5-yl] carbamimidothioate (CID 167039715) is [6-(dimethylamino)-1,3-benzodioxol-5-yl] carbamimidothioate.
What is the SMILES notation for [6-(dimethylamino)-1,3-benzodioxol-5-yl] carbamimidothioate?
The canonical SMILES for [6-(dimethylamino)-1,3-benzodioxol-5-yl] carbamimidothioate is [H]/N=C(\N)Sc1cc2c(cc1N(C)C)OCO2.
What is the InChIKey of [6-(dimethylamino)-1,3-benzodioxol-5-yl] carbamimidothioate?
The InChIKey is OMKKQQZDSFAPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-13(2)6-3-7-8(15-5-14-7)4-9(6)16-10(11)12/h3-4H,5H2,1-2H3,(H3,11,12).
What are the key properties of [6-(dimethylamino)-1,3-benzodioxol-5-yl] carbamimidothioate?
[6-(dimethylamino)-1,3-benzodioxol-5-yl] carbamimidothioate has a molecular weight of 239.30 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-1,3-benzodioxol-5-yl] carbamimidothioate is sourced from PubChem (CID 167039715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).