4-(methylcarbamothioylamino)naphthalene-1-sulfonic acid

C12H12N2O3S2 — CID 59940230

IUPAC4-(methylcarbamothioylamino)naphthalene-1-sulfonic acid
SMILESCNC(=S)Nc1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C12H12N2O3S2/c1-13-12(18)14-10-6-7-11(19(15,16)17)9-5-3-2-4-8(9)10/h2-7H,1H3,(H2,13,14,18)(H,15,16,17)
InChIKeyOKKZCMYHHCUUCW-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.00
Rot. Bonds2

About 4-(methylcarbamothioylamino)naphthalene-1-sulfonic acid

4-(methylcarbamothioylamino)naphthalene-1-sulfonic acid (PubChem CID 59940230) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-(methylcarbamothioylamino)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-(methylcarbamothioylamino)naphthalene-1-sulfonic acid
PubChem CID59940230
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name4-(methylcarbamothioylamino)naphthalene-1-sulfonic acid
SMILESCNC(=S)Nc1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C12H12N2O3S2/c1-13-12(18)14-10-6-7-11(19(15,16)17)9-5-3-2-4-8(9)10/h2-7H,1H3,(H2,13,14,18)(H,15,16,17)
InChIKeyOKKZCMYHHCUUCW-UHFFFAOYSA-N
XLogP2.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid
CID 54719018
4-anilinonaphthalene-1-sulfonic acid
CID 23333412
4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
CID 15258357
4-hydroxynaphthalene-1-sulfonic acid
CID 6791
4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid
CID 19897307
4-aminonaphthalene-1-sulfonic acid
CID 6790
(4-sulfonaphthalen-1-yl)azanium
CID 148683072
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
naphthalene-1,5-disulfonic acid;silver
CID 88762000
sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 71487572
5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 173494962
ethane;1-methyl-3-(2-methylphenyl)thiourea
CID 90811934

Frequently Asked Questions

What is the IUPAC name of 4-(methylcarbamothioylamino)naphthalene-1-sulfonic acid?
The IUPAC name of 4-(methylcarbamothioylamino)naphthalene-1-sulfonic acid (CID 59940230) is 4-(methylcarbamothioylamino)naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-(methylcarbamothioylamino)naphthalene-1-sulfonic acid?
The canonical SMILES for 4-(methylcarbamothioylamino)naphthalene-1-sulfonic acid is CNC(=S)Nc1ccc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-(methylcarbamothioylamino)naphthalene-1-sulfonic acid?
The InChIKey is OKKZCMYHHCUUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c1-13-12(18)14-10-6-7-11(19(15,16)17)9-5-3-2-4-8(9)10/h2-7H,1H3,(H2,13,14,18)(H,15,16,17).
What are the key properties of 4-(methylcarbamothioylamino)naphthalene-1-sulfonic acid?
4-(methylcarbamothioylamino)naphthalene-1-sulfonic acid has a molecular weight of 296.37 g/mol, XLogP of 2.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylcarbamothioylamino)naphthalene-1-sulfonic acid is sourced from PubChem (CID 59940230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).