5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C12H12N2O6S3 — CID 59940226

IUPAC5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCNC(=S)Nc1cc(SOOO)cc2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C12H12N2O6S3/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)
InChIKeyHFTPEKXWMBPKQJ-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.43
Rot. Bonds5

About 5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 59940226) has the molecular formula C12H12N2O6S3 and a molecular weight of 376.44 g/mol. Its IUPAC name is 5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID59940226
Molecular FormulaC12H12N2O6S3
Molecular Weight376.44 g/mol
Exact Mass375.99
IUPAC Name5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCNC(=S)Nc1cc(SOOO)cc2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C12H12N2O6S3/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)
InChIKeyHFTPEKXWMBPKQJ-UHFFFAOYSA-N
XLogP2.43
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

Analyze 5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 59940225
5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid
CID 20605078
6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 21053589
4-(methanesulfonamido)naphthalene-2,7-disulfonic acid
CID 58792546
5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 20578281
6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
CID 21053607
3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid
CID 23524189
3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
CID 58711281
7-hydroperoxysulfanyl-4-hydroxynaphthalene-2-sulfonic acid
CID 20586983
6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 20654817
4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 58914091
ethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium
CID 160903033

Frequently Asked Questions

What is the IUPAC name of 5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 59940226) is 5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is CNC(=S)Nc1cc(SOOO)cc2cc(S(=O)(=O)O)ccc12.
What is the InChIKey of 5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is HFTPEKXWMBPKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S3/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).
What are the key properties of 5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 376.44 g/mol, XLogP of 2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 59940226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).