sodium;benzene-1,3,5-triol;1,3-benzodioxol-5-ol;hydride;thiourea

C14H17N2NaO6S — CID 173341662

IUPACsodium;benzene-1,3,5-triol;1,3-benzodioxol-5-ol;hydride;thiourea
SMILESNC(N)=S.Oc1cc(O)cc(O)c1.Oc1ccc2c(c1)OCO2.[H-].[Na+]
InChIInChI=1S/C7H6O3.C6H6O3.CH4N2S.Na.H/c8-5-1-2-6-7(3-5)10-4-9-6;7-4-1-5(8)3-6(9)2-4;2-1(3)4;;/h1-3,8H,4H2;1-3,7-9H;(H4,2,3,4);;/q;;;+1;-1
InChIKeyHFRMXBJZNWGNDC-UHFFFAOYSA-N
MW364.36 g/mol
LogP-1.77
Rot. Bonds

About sodium;benzene-1,3,5-triol;1,3-benzodioxol-5-ol;hydride;thiourea

sodium;benzene-1,3,5-triol;1,3-benzodioxol-5-ol;hydride;thiourea (PubChem CID 173341662) has the molecular formula C14H17N2NaO6S and a molecular weight of 364.36 g/mol. Its IUPAC name is sodium;benzene-1,3,5-triol;1,3-benzodioxol-5-ol;hydride;thiourea.

Molecular Properties

Compound Namesodium;benzene-1,3,5-triol;1,3-benzodioxol-5-ol;hydride;thiourea
PubChem CID173341662
Molecular FormulaC14H17N2NaO6S
Molecular Weight364.36 g/mol
Exact Mass364.07
IUPAC Namesodium;benzene-1,3,5-triol;1,3-benzodioxol-5-ol;hydride;thiourea
SMILESNC(N)=S.Oc1cc(O)cc(O)c1.Oc1ccc2c(c1)OCO2.[H-].[Na+]
InChIInChI=1S/C7H6O3.C6H6O3.CH4N2S.Na.H/c8-5-1-2-6-7(3-5)10-4-9-6;7-4-1-5(8)3-6(9)2-4;2-1(3)4;;/h1-3,8H,4H2;1-3,7-9H;(H4,2,3,4);;/q;;;+1;-1
InChIKeyHFRMXBJZNWGNDC-UHFFFAOYSA-N
XLogP-1.77
TPSA151.42 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.36
LogP ≤ 5-1.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-ol;methane
CID 68940822
1,3-benzodioxol-5-ol;formic acid
CID 22468167
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-diol
CID 13273773
(1,3-benzodioxole-5-carbonylamino)thiourea
CID 12654315
4-(1,3-benzodioxol-5-yl)-3-methylphenol
CID 54078563
acetic acid;2,3-dihydro-1,4-benzodioxin-6-ol
CID 71404632
4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide
CID 82083843
3-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 590611
3-(1,3-benzodioxol-5-ylamino)phenol
CID 82537338
4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine
CID 161486189
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024

Frequently Asked Questions

What is the IUPAC name of sodium;benzene-1,3,5-triol;1,3-benzodioxol-5-ol;hydride;thiourea?
The IUPAC name of sodium;benzene-1,3,5-triol;1,3-benzodioxol-5-ol;hydride;thiourea (CID 173341662) is sodium;benzene-1,3,5-triol;1,3-benzodioxol-5-ol;hydride;thiourea.
What is the SMILES notation for sodium;benzene-1,3,5-triol;1,3-benzodioxol-5-ol;hydride;thiourea?
The canonical SMILES for sodium;benzene-1,3,5-triol;1,3-benzodioxol-5-ol;hydride;thiourea is NC(N)=S.Oc1cc(O)cc(O)c1.Oc1ccc2c(c1)OCO2.[H-].[Na+].
What is the InChIKey of sodium;benzene-1,3,5-triol;1,3-benzodioxol-5-ol;hydride;thiourea?
The InChIKey is HFRMXBJZNWGNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3.C6H6O3.CH4N2S.Na.H/c8-5-1-2-6-7(3-5)10-4-9-6;7-4-1-5(8)3-6(9)2-4;2-1(3)4;;/h1-3,8H,4H2;1-3,7-9H;(H4,2,3,4);;/q;;;+1;-1.
What are the key properties of sodium;benzene-1,3,5-triol;1,3-benzodioxol-5-ol;hydride;thiourea?
sodium;benzene-1,3,5-triol;1,3-benzodioxol-5-ol;hydride;thiourea has a molecular weight of 364.36 g/mol, XLogP of -1.77, 0 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzene-1,3,5-triol;1,3-benzodioxol-5-ol;hydride;thiourea is sourced from PubChem (CID 173341662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).