1-N,3-N-bis[(2-hydroxyphenyl)carbamothioyl]benzene-1,3-dicarboxamide

C22H18N4O4S2 — CID 51003482

IUPAC1-N,3-N-bis[(2-hydroxyphenyl)carbamothioyl]benzene-1,3-dicarboxamide
SMILESO=C(NC(=S)Nc1ccccc1O)c1cccc(C(=O)NC(=S)Nc2ccccc2O)c1
InChIInChI=1S/C22H18N4O4S2/c27-17-10-3-1-8-15(17)23-21(31)25-19(29)13-6-5-7-14(12-13)20(30)26-22(32)24-16-9-2-4-11-18(16)28/h1-12,27-28H,(H2,23,25,29,31)(H2,24,26,30,32)
InChIKeyLLLLBRWFWAAYKG-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.35
Rot. Bonds4

About 1-N,3-N-bis[(2-hydroxyphenyl)carbamothioyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[(2-hydroxyphenyl)carbamothioyl]benzene-1,3-dicarboxamide (PubChem CID 51003482) has the molecular formula C22H18N4O4S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-N,3-N-bis[(2-hydroxyphenyl)carbamothioyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[(2-hydroxyphenyl)carbamothioyl]benzene-1,3-dicarboxamide
PubChem CID51003482
Molecular FormulaC22H18N4O4S2
Molecular Weight466.54 g/mol
Exact Mass466.08
IUPAC Name1-N,3-N-bis[(2-hydroxyphenyl)carbamothioyl]benzene-1,3-dicarboxamide
SMILESO=C(NC(=S)Nc1ccccc1O)c1cccc(C(=O)NC(=S)Nc2ccccc2O)c1
InChIInChI=1S/C22H18N4O4S2/c27-17-10-3-1-8-15(17)23-21(31)25-19(29)13-6-5-7-14(12-13)20(30)26-22(32)24-16-9-2-4-11-18(16)28/h1-12,27-28H,(H2,23,25,29,31)(H2,24,26,30,32)
InChIKeyLLLLBRWFWAAYKG-UHFFFAOYSA-N
XLogP3.35
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 53.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Benzoyl-3-(2-hydroxy-phenyl)-urea
CID 1092635
(E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 773768
3,5-dimethyl PIT-1
CID 4999938
(E)-N-[(2-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786686
N-{[(2-hydroxy-3,5-dimethylphenyl)amino]carbonothioyl}-2-phenylacetamide
CID 798461
N-[(4-hydroxyphenyl)carbamothioyl]-4-phenylbenzamide
CID 833376
4-tert-butyl-N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]benzamide
CID 5064069
Urea, 1-benzoyl-3-(o-hydroxyphenyl)-2-thio-
CID 872065
N-(((4-Hydroxyphenyl)amino)thioxomethyl)benzamide
CID 882379
2-chloro-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 884879
N-{[(2-hydroxy-4-methylphenyl)amino]carbonothioyl}-2-phenylacetamide
CID 884131
N-{[(2-hydroxy-5-methylphenyl)amino]carbonothioyl}-3-phenylacrylamide
CID 884878

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[(2-hydroxyphenyl)carbamothioyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[(2-hydroxyphenyl)carbamothioyl]benzene-1,3-dicarboxamide (CID 51003482) is 1-N,3-N-bis[(2-hydroxyphenyl)carbamothioyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[(2-hydroxyphenyl)carbamothioyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[(2-hydroxyphenyl)carbamothioyl]benzene-1,3-dicarboxamide is O=C(NC(=S)Nc1ccccc1O)c1cccc(C(=O)NC(=S)Nc2ccccc2O)c1.
What is the InChIKey of 1-N,3-N-bis[(2-hydroxyphenyl)carbamothioyl]benzene-1,3-dicarboxamide?
The InChIKey is LLLLBRWFWAAYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S2/c27-17-10-3-1-8-15(17)23-21(31)25-19(29)13-6-5-7-14(12-13)20(30)26-22(32)24-16-9-2-4-11-18(16)28/h1-12,27-28H,(H2,23,25,29,31)(H2,24,26,30,32).
What are the key properties of 1-N,3-N-bis[(2-hydroxyphenyl)carbamothioyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[(2-hydroxyphenyl)carbamothioyl]benzene-1,3-dicarboxamide has a molecular weight of 466.54 g/mol, XLogP of 3.35, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[(2-hydroxyphenyl)carbamothioyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 51003482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).