4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid

C16H15N3O3S — CID 136601679

IUPAC4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESCc1cccc(C=NNC(=S)Nc2ccc(C(=O)O)cc2)c1O
InChIInChI=1S/C16H15N3O3S/c1-10-3-2-4-12(14(10)20)9-17-19-16(23)18-13-7-5-11(6-8-13)15(21)22/h2-9,20H,1H3,(H,21,22)(H2,18,19,23)
InChIKeyUPYSQLCTQXVZNP-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.72
Rot. Bonds4

About 4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid

4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid (PubChem CID 136601679) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid
PubChem CID136601679
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESCc1cccc(C=NNC(=S)Nc2ccc(C(=O)O)cc2)c1O
InChIInChI=1S/C16H15N3O3S/c1-10-3-2-4-12(14(10)20)9-17-19-16(23)18-13-7-5-11(6-8-13)15(21)22/h2-9,20H,1H3,(H,21,22)(H2,18,19,23)
InChIKeyUPYSQLCTQXVZNP-UHFFFAOYSA-N
XLogP2.72
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(Z)-(2-hydroxy-3-methylphenyl)methylideneamino]benzamide
CID 135458900
methyl N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]carbamate
CID 135578391
2-hydroxy-N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,2-diphenylacetamide
CID 135533066
2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6311480
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262
3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 5063629
4-benzamido-N-[(2-methylphenyl)methylideneamino]benzamide
CID 3285484
3-[[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 136851899
1-(4-fluorophenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135842072
1-[(E)-(3-hydroxy-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 10747561
methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate
CID 5499398
N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135550898

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The IUPAC name of 4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid (CID 136601679) is 4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid is Cc1cccc(C=NNC(=S)Nc2ccc(C(=O)O)cc2)c1O.
What is the InChIKey of 4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The InChIKey is UPYSQLCTQXVZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10-3-2-4-12(14(10)20)9-17-19-16(23)18-13-7-5-11(6-8-13)15(21)22/h2-9,20H,1H3,(H,21,22)(H2,18,19,23).
What are the key properties of 4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid?
4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid has a molecular weight of 329.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid is sourced from PubChem (CID 136601679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).