disodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate

C12H10N2Na2O6S3 — CID 59940225

IUPACdisodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
SMILESCNC(=S)Nc1cc(SOO[O-])cc2cc(S(=O)(=O)[O-])ccc12.[Na+].[Na+]
InChIInChI=1S/C12H12N2O6S3.2Na/c1-13-12(21)14-11-6-8(22-20-19-15)4-7-5-9(23(16,17)18)2-3-10(7)11;;/h2-6,15H,1H3,(H2,13,14,21)(H,16,17,18);;/q;2*+1/p-2
InChIKeyHNXNDLRSOOHVNP-UHFFFAOYSA-L
MW420.40 g/mol
LogP-5.10
Rot. Bonds5

About disodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate

disodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate (PubChem CID 59940225) has the molecular formula C12H10N2Na2O6S3 and a molecular weight of 420.40 g/mol. Its IUPAC name is disodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
PubChem CID59940225
Molecular FormulaC12H10N2Na2O6S3
Molecular Weight420.40 g/mol
Exact Mass419.95
IUPAC Namedisodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
SMILESCNC(=S)Nc1cc(SOO[O-])cc2cc(S(=O)(=O)[O-])ccc12.[Na+].[Na+]
InChIInChI=1S/C12H12N2O6S3.2Na/c1-13-12(21)14-11-6-8(22-20-19-15)4-7-5-9(23(16,17)18)2-3-10(7)11;;/h2-6,15H,1H3,(H2,13,14,21)(H,16,17,18);;/q;2*+1/p-2
InChIKeyHNXNDLRSOOHVNP-UHFFFAOYSA-L
XLogP-5.10
TPSA122.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 5-5.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 59940226
5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 169293338
disodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 20727822
disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate
CID 23547346
disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate
CID 87591191
6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate
CID 58716207
disodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 20578286
disodium;5-amino-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 23553841
trisodium;2-[[4-chloro-6-[(5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
CID 59944354
hexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 59106327
pentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
CID 22964943
tetrasodium;6-[[4-chloro-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
CID 21338047

Frequently Asked Questions

What is the IUPAC name of disodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
The IUPAC name of disodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate (CID 59940225) is disodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate.
What is the SMILES notation for disodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
The canonical SMILES for disodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate is CNC(=S)Nc1cc(SOO[O-])cc2cc(S(=O)(=O)[O-])ccc12.[Na+].[Na+].
What is the InChIKey of disodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
The InChIKey is HNXNDLRSOOHVNP-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H12N2O6S3.2Na/c1-13-12(21)14-11-6-8(22-20-19-15)4-7-5-9(23(16,17)18)2-3-10(7)11;;/h2-6,15H,1H3,(H2,13,14,21)(H,16,17,18);;/q;2*+1/p-2.
What are the key properties of disodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
disodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate has a molecular weight of 420.40 g/mol, XLogP of -5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate is sourced from PubChem (CID 59940225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).