5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid

C18H20N4O6S4 — CID 173494962

IUPAC5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCNC(=S)Nc1ccc(C=Cc2ccc(NC(=S)NC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H20N4O6S4/c1-19-17(29)21-13-7-5-11(15(9-13)31(23,24)25)3-4-12-6-8-14(22-18(30)20-2)10-16(12)32(26,27)28/h3-10H,1-2H3,(H2,19,21,29)(H2,20,22,30)(H,23,24,25)(H,26,27,28)
InChIKeyGRQHHFOVULZAFS-UHFFFAOYSA-N
MW516.65 g/mol
LogP2.18
Rot. Bonds6

About 5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 173494962) has the molecular formula C18H20N4O6S4 and a molecular weight of 516.65 g/mol. Its IUPAC name is 5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID173494962
Molecular FormulaC18H20N4O6S4
Molecular Weight516.65 g/mol
Exact Mass516.03
IUPAC Name5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCNC(=S)Nc1ccc(C=Cc2ccc(NC(=S)NC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H20N4O6S4/c1-19-17(29)21-13-7-5-11(15(9-13)31(23,24)25)3-4-12-6-8-14(22-18(30)20-2)10-16(12)32(26,27)28/h3-10H,1-2H3,(H2,19,21,29)(H2,20,22,30)(H,23,24,25)(H,26,27,28)
InChIKeyGRQHHFOVULZAFS-UHFFFAOYSA-N
XLogP2.18
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 52.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 71487572
sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487137
5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 21028163
5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid
CID 18716024
5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 89315900
2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid
CID 71487267
sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611301
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487411
5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid
CID 169358858
sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71486826
2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonic acid
CID 136641480

Frequently Asked Questions

What is the IUPAC name of 5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 173494962) is 5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid is CNC(=S)Nc1ccc(C=Cc2ccc(NC(=S)NC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is GRQHHFOVULZAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S4/c1-19-17(29)21-13-7-5-11(15(9-13)31(23,24)25)3-4-12-6-8-14(22-18(30)20-2)10-16(12)32(26,27)28/h3-10H,1-2H3,(H2,19,21,29)(H2,20,22,30)(H,23,24,25)(H,26,27,28).
What are the key properties of 5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 516.65 g/mol, XLogP of 2.18, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 173494962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).